MMsINC Database Search


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MMsINC code: MMs03465270

Type: Neutral
Formula: C₁₂H₁₄ClNO₂

SMILES:

Clc1cc2c(NC(OC2(CC)CC)=O)cc1

InChI:

InChI=1/C12H14ClNO2/c1-3-12(4-2)9-7-8(13)5-6-10(9)14-11(15)16-12/h5-7H,3-4H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6425 kcal/mol

Physical Properties
Molecular Weight: 239.702 g/mol	logS: -3.57844	SlogP: 4.2289	Reactive groups: 0

Topological Properties
Globularity: 0.290275	Sterimol/B1: 2.46441	Sterimol/B2: 4.42012	Sterimol/B3: 5.00877
Sterimol/B4: 5.06035	Sterimol/L: 10.9568

Surface and Volume Properties
Accessible surface: 422.315	Positive charged surface: 220.249	Negative charged surface: 202.066	Volume: 219.5
Hydrophobic surface: 303.597	Hydrophilic surface: 118.718

Pharmacophoric Properties
Hydrogen bond donors: 1	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.