MMsINC Database Search


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MMsINC code: MMs00255617

Type: Neutral
Formula: C₁₄H₁₃ClNO+

SMILES:

Clc1ccc(cc1)C(=O)C[n+]1cc(ccc1)C

InChI:

InChI=1/C14H13ClNO/c1-11-3-2-8-16(9-11)10-14(17)12-4-6-13(15)7-5-12/h2-9H,10H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3764 kcal/mol

Physical Properties
Molecular Weight: 246.717 g/mol	logS: -2.99037	SlogP: 3.08522	Reactive groups: 0

Topological Properties
Globularity: 0.0923917	Sterimol/B1: 2.36885	Sterimol/B2: 3.36111	Sterimol/B3: 3.99518
Sterimol/B4: 5.94882	Sterimol/L: 15.3989

Surface and Volume Properties
Accessible surface: 471.04	Positive charged surface: 254.819	Negative charged surface: 216.221	Volume: 238.625
Hydrophobic surface: 417.944	Hydrophilic surface: 53.096

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.