MMsINC Database Search


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MMsINC code: MMs00045714

Type: Neutral
Formula: C₁₃H₁₁ClO₃

SMILES:

Clc1ccc(cc1)Cc1oc(cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0902 kcal/mol

Physical Properties
Molecular Weight: 250.681 g/mol	logS: -4.20832	SlogP: 3.31037	Reactive groups: 0

Topological Properties
Globularity: 0.0917308	Sterimol/B1: 3.07042	Sterimol/B2: 3.69846	Sterimol/B3: 3.99086
Sterimol/B4: 5.95673	Sterimol/L: 14.4489

Surface and Volume Properties
Accessible surface: 474.552	Positive charged surface: 263.489	Negative charged surface: 211.063	Volume: 227.125
Hydrophobic surface: 419.777	Hydrophilic surface: 54.775

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.