MMsINC Database Search


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MMsINC code: MMs00445687

Type: Neutral
Formula: C₁₆H₁₁ClO₂

SMILES:

Clc1ccc(cc1)C=1Oc2c(cc(cc2)C)C(=O)C=1

InChI:

InChI=1/C16H11ClO2/c1-10-2-7-15-13(8-10)14(18)9-16(19-15)11-3-5-12(17)6-4-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9594 kcal/mol

Physical Properties
Molecular Weight: 270.715 g/mol	logS: -5.7567	SlogP: 4.26462	Reactive groups: 1

Topological Properties
Globularity: 0.00378932	Sterimol/B1: 2.10093	Sterimol/B2: 2.51306	Sterimol/B3: 4.14034
Sterimol/B4: 4.78091	Sterimol/L: 16.3332

Surface and Volume Properties
Accessible surface: 484.86	Positive charged surface: 219.738	Negative charged surface: 265.122	Volume: 249
Hydrophobic surface: 442.457	Hydrophilic surface: 42.403

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.