MMsINC Database Search


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MMsINC code: MMs01356169

Type: Neutral
Formula: C₁₄H₁₁ClO₃

SMILES:

Clc1cc(ccc1)COC(=O)c1ccccc1O

InChI:

InChI=1/C14H11ClO3/c15-11-5-3-4-10(8-11)9-18-14(17)12-6-1-2-7-13(12)16/h1-8,16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4156 kcal/mol

Physical Properties
Molecular Weight: 262.692 g/mol	logS: -3.90685	SlogP: 3.669	Reactive groups: 0

Topological Properties
Globularity: 0.0785701	Sterimol/B1: 2.55885	Sterimol/B2: 3.72729	Sterimol/B3: 4.69387
Sterimol/B4: 6.00002	Sterimol/L: 14.4618

Surface and Volume Properties
Accessible surface: 484.153	Positive charged surface: 241.002	Negative charged surface: 243.151	Volume: 236.125
Hydrophobic surface: 405.034	Hydrophilic surface: 79.119

Pharmacophoric Properties
Hydrogen bond donors: 1	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.