MMsINC Database Search


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MMsINC code: MMs03776997

Type: Neutral
Formula: C₁₄H₁₇ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)CC(N1CCNCC1)C(O)=O

InChI:

InChI=1/C14H17ClN2O3/c15-11-3-1-10(2-4-11)13(18)9-12(14(19)20)17-7-5-16-6-8-17/h1-4,12,16H,5-9H2,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.799 kcal/mol

Physical Properties
Molecular Weight: 296.754 g/mol	logS: -2.11551	SlogP: 1.2712	Reactive groups: 0

Topological Properties
Globularity: 0.123693	Sterimol/B1: 2.53142	Sterimol/B2: 2.63006	Sterimol/B3: 5.05571
Sterimol/B4: 6.82402	Sterimol/L: 15.1042

Surface and Volume Properties
Accessible surface: 506.873	Positive charged surface: 313.491	Negative charged surface: 193.383	Volume: 266
Hydrophobic surface: 377.44	Hydrophilic surface: 129.433

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.