MMsINC Database Search


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MMsINC code: MMs01827727

Type: Neutral
Formula: C₁₆H₁₁ClO₃

SMILES:

Clc1ccc(cc1)C=1OC(=O)/C(/C=1)=C\c1oc(cc1)C

InChI:

InChI=1/C16H11ClO3/c1-10-2-7-14(19-10)8-12-9-15(20-16(12)18)11-3-5-13(17)6-4-11/h2-9H,1H3/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4263 kcal/mol

Physical Properties
Molecular Weight: 286.714 g/mol	logS: -5.88959	SlogP: 4.22272	Reactive groups: 0

Topological Properties
Globularity: 0.00292754	Sterimol/B1: 2.10233	Sterimol/B2: 2.24011	Sterimol/B3: 2.51239
Sterimol/B4: 6.04076	Sterimol/L: 17.3726

Surface and Volume Properties
Accessible surface: 506.385	Positive charged surface: 244.835	Negative charged surface: 261.551	Volume: 260.625
Hydrophobic surface: 461.765	Hydrophilic surface: 44.62

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.