MMsINC Database Search


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MMsINC code: MMs02091430

Type: Neutral
Formula: C₁₇H₁₃ClO₂

SMILES:

Clc1cc(ccc1)C=1C(Oc2c(cc(cc2)C)C=1C)=O

InChI:

InChI=1/C17H13ClO2/c1-10-6-7-15-14(8-10)11(2)16(17(19)20-15)12-4-3-5-13(18)9-12/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0507 kcal/mol

Physical Properties
Molecular Weight: 284.742 g/mol	logS: -6.0871	SlogP: 4.49812	Reactive groups: 0

Topological Properties
Globularity: 0.0554044	Sterimol/B1: 2.93875	Sterimol/B2: 3.12478	Sterimol/B3: 4.02795
Sterimol/B4: 5.80699	Sterimol/L: 14.8223

Surface and Volume Properties
Accessible surface: 497.743	Positive charged surface: 234.534	Negative charged surface: 263.209	Volume: 266.625
Hydrophobic surface: 442.509	Hydrophilic surface: 55.234

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.