MMsINC Database Search


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MMsINC code: MMs00110777

Type: Neutral
Formula: C₁₆H₁₈ClNO₂

SMILES:

Clc1c2cc(ccc2nc(C)c1CCC)C(OCC)=O

InChI:

InChI=1/C16H18ClNO2/c1-4-6-12-10(3)18-14-8-7-11(16(19)20-5-2)9-13(14)15(12)17/h7-9H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7396 kcal/mol

Physical Properties
Molecular Weight: 291.778 g/mol	logS: -4.92095	SlogP: 4.32579	Reactive groups: 0

Topological Properties
Globularity: 0.0226668	Sterimol/B1: 2.44593	Sterimol/B2: 2.75778	Sterimol/B3: 3.32224
Sterimol/B4: 6.27249	Sterimol/L: 17.4755

Surface and Volume Properties
Accessible surface: 536.764	Positive charged surface: 323.979	Negative charged surface: 207.606	Volume: 278.125
Hydrophobic surface: 435.231	Hydrophilic surface: 101.533

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.