MMsINC Database Search


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MMsINC code: MMs02936446

Type: Neutral
Formula: C₁₉H₁₈ClNO₃

SMILES:

Clc1ccccc1OCCCn1cc(c2c1cccc2)C(OC)=O

InChI:

InChI=1/C19H18ClNO3/c1-23-19(22)15-13-21(17-9-4-2-7-14(15)17)11-6-12-24-18-10-5-3-8-16(18)20/h2-5,7-10,13H,6,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9762 kcal/mol

Physical Properties
Molecular Weight: 343.81 g/mol	logS: -4.7313	SlogP: 4.8168	Reactive groups: 0

Topological Properties
Globularity: 0.0544474	Sterimol/B1: 2.54504	Sterimol/B2: 3.79119	Sterimol/B3: 4.99537
Sterimol/B4: 9.5061	Sterimol/L: 17.9329

Surface and Volume Properties
Accessible surface: 621.516	Positive charged surface: 361.796	Negative charged surface: 253.744	Volume: 324.125
Hydrophobic surface: 568.276	Hydrophilic surface: 53.24

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.