MMsINC Database Search


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MMsINC code: MMs02827578

Type: Neutral
Formula: C₁₅H₁₃ClO₃

SMILES:

Clc1cc(cc(c1)CC(O)=O)-c1ccc(OC)cc1

InChI:

InChI=1/C15H13ClO3/c1-19-14-4-2-11(3-5-14)12-6-10(8-15(17)18)7-13(16)9-12/h2-7,9H,8H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4833 kcal/mol

Physical Properties
Molecular Weight: 276.719 g/mol	logS: -4.6268	SlogP: 3.64267	Reactive groups: 0

Topological Properties
Globularity: 0.031703	Sterimol/B1: 2.81068	Sterimol/B2: 3.18157	Sterimol/B3: 3.37398
Sterimol/B4: 7.38448	Sterimol/L: 14.77

Surface and Volume Properties
Accessible surface: 504.689	Positive charged surface: 267.063	Negative charged surface: 225.972	Volume: 253.75
Hydrophobic surface: 399.775	Hydrophilic surface: 104.914

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02827579
PUBCHEM-ZINC01854390