MMsINC Database Search


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MMsINC code: MMs02288728

Type: Neutral
Formula: C₁₆H₁₄ClNO₄

SMILES:

Clc1cc(C)c(OCC(=O)Nc2ccc(cc2)C(O)=O)cc1

InChI:

InChI=1/C16H14ClNO4/c1-10-8-12(17)4-7-14(10)22-9-15(19)18-13-5-2-11(3-6-13)16(20)21/h2-8H,9H2,1H3,(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3875 kcal/mol

Physical Properties
Molecular Weight: 319.744 g/mol	logS: -4.29585	SlogP: 3.36412	Reactive groups: 0

Topological Properties
Globularity: 0.0147302	Sterimol/B1: 2.20575	Sterimol/B2: 2.56424	Sterimol/B3: 3.14806
Sterimol/B4: 6.48605	Sterimol/L: 19.0666

Surface and Volume Properties
Accessible surface: 561.101	Positive charged surface: 292.914	Negative charged surface: 268.187	Volume: 283.5
Hydrophobic surface: 417.937	Hydrophilic surface: 143.164

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02288729
NCID-ZINC01648590