MMsINC Database Search


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MMsINC code: MMs00479381

Type: Neutral
Formula: C₁₃H₁₄ClNO₂

SMILES:

Clc1c2NC(=O)C(CCCC)=C(O)c2ccc1

InChI:

InChI=1/C13H14ClNO2/c1-2-3-5-9-12(16)8-6-4-7-10(14)11(8)15-13(9)17/h4,6-7H,2-3,5H2,1H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6312 kcal/mol

Physical Properties
Molecular Weight: 251.713 g/mol	logS: -4.18617	SlogP: 3.7514	Reactive groups: 0

Topological Properties
Globularity: 0.0606251	Sterimol/B1: 2.1474	Sterimol/B2: 3.88666	Sterimol/B3: 4.28607
Sterimol/B4: 4.93866	Sterimol/L: 14.5258

Surface and Volume Properties
Accessible surface: 459.553	Positive charged surface: 261.003	Negative charged surface: 198.549	Volume: 233.25
Hydrophobic surface: 350.477	Hydrophilic surface: 109.076

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