MMsINC Database Search


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MMsINC code: MMs02620465

Type: Neutral
Formula: C₁₅H₁₂ClNO₂

SMILES:

Clc1ccc(cc1)C(O)Cc1oc2c(n1)cccc2

InChI:

InChI=1/C15H12ClNO2/c16-11-7-5-10(6-8-11)13(18)9-15-17-12-3-1-2-4-14(12)19-15/h1-8,13,18H,9H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5594 kcal/mol

Physical Properties
Molecular Weight: 273.719 g/mol	logS: -4.18139	SlogP: 3.85277	Reactive groups: 0

Topological Properties
Globularity: 0.0213381	Sterimol/B1: 2.89299	Sterimol/B2: 3.01096	Sterimol/B3: 3.28625
Sterimol/B4: 4.62561	Sterimol/L: 17.0151

Surface and Volume Properties
Accessible surface: 501.97	Positive charged surface: 246.809	Negative charged surface: 255.161	Volume: 247.25
Hydrophobic surface: 427.066	Hydrophilic surface: 74.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.