MMsINC Database Search


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MMsINC code: MMs03032308

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1cc(C(=O)N(CCCO)c2ccccc2)c(O)cc1

InChI:

InChI=1/C16H16ClNO3/c17-12-7-8-15(20)14(11-12)16(21)18(9-4-10-19)13-5-2-1-3-6-13/h1-3,5-8,11,19-20H,4,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.525 kcal/mol

Physical Properties
Molecular Weight: 305.761 g/mol	logS: -3.62045	SlogP: 3.0748	Reactive groups: 0

Topological Properties
Globularity: 0.0559026	Sterimol/B1: 2.6958	Sterimol/B2: 3.19508	Sterimol/B3: 3.97033
Sterimol/B4: 7.70078	Sterimol/L: 14.2307

Surface and Volume Properties
Accessible surface: 515.877	Positive charged surface: 280.816	Negative charged surface: 235.062	Volume: 277.5
Hydrophobic surface: 398.213	Hydrophilic surface: 117.664

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.