MMsINC Database Search


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MMsINC code: MMs02543099

Type: Neutral
Formula: C₁₃H₁₁ClO₃

SMILES:

Clc1ccc(OCc2oc(cc2)C=O)cc1C

InChI:

InChI=1/C13H11ClO3/c1-9-6-10(4-5-13(9)14)16-8-12-3-2-11(7-15)17-12/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4512 kcal/mol

Physical Properties
Molecular Weight: 250.681 g/mol	logS: -4.00852	SlogP: 3.89932	Reactive groups: 1

Topological Properties
Globularity: 0.0591261	Sterimol/B1: 2.26525	Sterimol/B2: 3.66447	Sterimol/B3: 4.16287
Sterimol/B4: 5.91731	Sterimol/L: 15.5493

Surface and Volume Properties
Accessible surface: 476.223	Positive charged surface: 243.133	Negative charged surface: 233.09	Volume: 227.125
Hydrophobic surface: 384.562	Hydrophilic surface: 91.661

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.