MMsINC Database Search


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MMsINC code: MMs00060386

Type: Neutral
Formula: C₁₄H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)N1CCC(CC1)C(OC)=O

InChI:

InChI=1/C14H16ClNO3/c1-19-14(18)11-6-8-16(9-7-11)13(17)10-2-4-12(15)5-3-10/h2-5,11H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6952 kcal/mol

Physical Properties
Molecular Weight: 281.739 g/mol	logS: -2.87634	SlogP: 2.3652	Reactive groups: 0

Topological Properties
Globularity: 0.0977815	Sterimol/B1: 2.85034	Sterimol/B2: 3.12733	Sterimol/B3: 3.91489
Sterimol/B4: 6.36113	Sterimol/L: 15.6257

Surface and Volume Properties
Accessible surface: 504.852	Positive charged surface: 312.379	Negative charged surface: 192.473	Volume: 257.625
Hydrophobic surface: 438.178	Hydrophilic surface: 66.674

Pharmacophoric Properties
Hydrogen bond donors: 0	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.