MMsINC Database Search


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MMsINC code: MMs00445743

Type: Neutral
Formula: C₁₆H₁₁ClO₂

SMILES:

Clc1ccc(cc1)C=1Oc2c(c(ccc2)C)C(=O)C=1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3513 kcal/mol

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

Topological Properties
Globularity: 0.0043676	Sterimol/B1: 2.09767	Sterimol/B2: 2.50513	Sterimol/B3: 2.76129
Sterimol/B4: 6.16918	Sterimol/L: 15.4284

Surface and Volume Properties
Accessible surface: 478.185	Positive charged surface: 220.319	Negative charged surface: 257.866	Volume: 248.125
Hydrophobic surface: 446.245	Hydrophilic surface: 31.94

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.