MMsINC Database Search


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MMsINC code: MMs02701924

Type: Neutral
Formula: C₁₈H₁₆ClNO₃

SMILES:

Clc1ccccc1OCCn1cc(c2c1cccc2)C(OC)=O

InChI:

InChI=1/C18H16ClNO3/c1-22-18(21)14-12-20(16-8-4-2-6-13(14)16)10-11-23-17-9-5-3-7-15(17)19/h2-9,12H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5274 kcal/mol

Physical Properties
Molecular Weight: 329.783 g/mol	logS: -4.52953	SlogP: 4.4267	Reactive groups: 0

Topological Properties
Globularity: 0.090037	Sterimol/B1: 2.53166	Sterimol/B2: 4.09265	Sterimol/B3: 4.96519
Sterimol/B4: 9.39151	Sterimol/L: 16.3164

Surface and Volume Properties
Accessible surface: 587.085	Positive charged surface: 333.633	Negative charged surface: 247.476	Volume: 307.625
Hydrophobic surface: 534.04	Hydrophilic surface: 53.045

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.