MMsINC Database Search


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MMsINC code: MMs01428932

Type: Neutral
Formula: C₁₆H₁₆ClNO₃

SMILES:

Clc1cc(ccc1)Cc1c(C(OCC)=O)c([nH]c1C=O)C

InChI:

InChI=1/C16H16ClNO3/c1-3-21-16(20)15-10(2)18-14(9-19)13(15)8-11-5-4-6-12(17)7-11/h4-7,9,18H,3,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3489 kcal/mol

Physical Properties
Molecular Weight: 305.761 g/mol	logS: -3.54668	SlogP: 3.55649	Reactive groups: 1

Topological Properties
Globularity: 0.175682	Sterimol/B1: 2.69091	Sterimol/B2: 4.2921	Sterimol/B3: 5.14057
Sterimol/B4: 7.37929	Sterimol/L: 13.4584

Surface and Volume Properties
Accessible surface: 540.463	Positive charged surface: 292.9	Negative charged surface: 247.563	Volume: 284.375
Hydrophobic surface: 404.31	Hydrophilic surface: 136.153

Pharmacophoric Properties
Hydrogen bond donors: 1	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.