MMsINC Database Search


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MMsINC code: MMs02856941

Type: Neutral
Formula: C₁₆H₁₃ClO₂

SMILES:

Clc1ccc(cc1)C(O)c1oc2c(cccc2)c1C

InChI:

InChI=1/C16H13ClO2/c1-10-13-4-2-3-5-14(13)19-16(10)15(18)11-6-8-12(17)9-7-11/h2-9,15,18H,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2091 kcal/mol

Physical Properties
Molecular Weight: 272.731 g/mol	logS: -5.41681	SlogP: 4.57182	Reactive groups: 0

Topological Properties
Globularity: 0.148196	Sterimol/B1: 2.01789	Sterimol/B2: 4.33716	Sterimol/B3: 4.54796
Sterimol/B4: 7.06617	Sterimol/L: 14.2326

Surface and Volume Properties
Accessible surface: 484.334	Positive charged surface: 225.073	Negative charged surface: 253.333	Volume: 257
Hydrophobic surface: 439.1	Hydrophilic surface: 45.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.