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NCID-ZINC01717016

MMsINC code: MMs02342568

Type: Ionized
Formula: C₂₈H₂₀NO₄-

SMILES:

O(C)c1cc2Cc3cc(NC(=O)c4ccccc4-c4ccccc4C(=O)[O-])ccc3-c2cc1

InChI:

InChI=1/C28H21NO4/c1-33-20-11-13-22-18(16-20)14-17-15-19(10-12-21(17)22)29-27(30)25-8-4-2-6-23(25)24-7-3-5-9-26(24)28(31)32/h2-13,15-16H,14H2,1H3,(H,29,30)(H,31,32)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.86 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 434.471 g/mol	logS: -8.95874	SlogP: 4.54917	Reactive groups: 0

Topological Properties
Globularity: 0.0794194	Sterimol/B1: 4.66925	Sterimol/B2: 4.6879	Sterimol/B3: 5.69938
Sterimol/B4: 5.78437	Sterimol/L: 20.3972

Surface and Volume Properties
Accessible surface: 702.244	Positive charged surface: 395.408	Negative charged surface: 295.255	Volume: 414.375
Hydrophobic surface: 614.214	Hydrophilic surface: 88.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs02342567
NCID-ZINC01717016