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NCID-ZINC01717016

MMsINC code: MMs02342567

Type: Neutral
Formula: C₂₈H₂₁NO₄

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.669 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 435.479 g/mol	logS: -8.69829	SlogP: 5.88387	Reactive groups: 0

Topological Properties
Globularity: 0.0627394	Sterimol/B1: 3.64724	Sterimol/B2: 5.32928	Sterimol/B3: 5.65051
Sterimol/B4: 5.87893	Sterimol/L: 20.1547

Surface and Volume Properties
Accessible surface: 708.809	Positive charged surface: 434.941	Negative charged surface: 261.316	Volume: 411.5
Hydrophobic surface: 615.4	Hydrophilic surface: 93.409

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

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Ions/Tautomers related molecules

MMs02342568
NCID-ZINC01717016