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CHEMBLOCK-ZINC00990704

MMsINC code: MMs00510115

Type: Ionized
Formula: C₂₁H₂₂NO₄-

SMILES:

O(c1cc(ccc1)C)c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1

InChI:

InChI=1/C21H23NO4/c1-14-5-4-6-17(13-14)26-16-11-9-15(10-12-16)22-20(23)18-7-2-3-8-19(18)21(24)25/h4-6,9-13,18-19H,2-3,7-8H2,1H3,(H,22,23)(H,24,25)/p-1/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.35 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 352.41 g/mol	logS: -5.19567	SlogP: 3.28212	Reactive groups: 0

Topological Properties
Globularity: 0.0533754	Sterimol/B1: 2.26091	Sterimol/B2: 3.09625	Sterimol/B3: 6.09556
Sterimol/B4: 6.12844	Sterimol/L: 18.8303

Surface and Volume Properties
Accessible surface: 623.931	Positive charged surface: 382.162	Negative charged surface: 241.769	Volume: 343.125
Hydrophobic surface: 535.019	Hydrophilic surface: 88.912

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

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

search links for this molecule:

Parent related molecule:

MMs00510114
CHEMBLOCK-ZINC00990704