MMsINC Database Search


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MMsINC code: MMs01628058

Type: Neutral
Formula: C₁₇H₁₈ClNO₃

SMILES:

Clc1cc(cc(OC)c1OC)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C17H18ClNO3/c1-4-11-7-5-6-8-14(11)19-17(20)12-9-13(18)16(22-3)15(10-12)21-2/h5-10H,4H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2905 kcal/mol

Physical Properties
Molecular Weight: 319.788 g/mol	logS: -4.86561	SlogP: 4.17187	Reactive groups: 0

Topological Properties
Globularity: 0.0356883	Sterimol/B1: 2.73838	Sterimol/B2: 2.90204	Sterimol/B3: 3.31101
Sterimol/B4: 7.37996	Sterimol/L: 15.6975

Surface and Volume Properties
Accessible surface: 560.609	Positive charged surface: 356.116	Negative charged surface: 204.493	Volume: 302.375
Hydrophobic surface: 498.348	Hydrophilic surface: 62.261

Pharmacophoric Properties
Hydrogen bond donors: 1	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.