MMsINC Database Search


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MMsINC code: MMs00629367

Type: Neutral
Formula: C₁₈H₂₀ClNO₃

SMILES:

Clc1cc(OC)c(NC(=O)c2ccc(cc2)C(C)C)cc1OC

InChI:

InChI=1/C18H20ClNO3/c1-11(2)12-5-7-13(8-6-12)18(21)20-15-10-16(22-3)14(19)9-17(15)23-4/h5-11H,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.332 kcal/mol

Physical Properties
Molecular Weight: 333.815 g/mol	logS: -5.69428	SlogP: 4.7329	Reactive groups: 0

Topological Properties
Globularity: 0.0353324	Sterimol/B1: 2.51982	Sterimol/B2: 4.22452	Sterimol/B3: 5.19574
Sterimol/B4: 6.72196	Sterimol/L: 17.4742

Surface and Volume Properties
Accessible surface: 603.221	Positive charged surface: 394.199	Negative charged surface: 209.022	Volume: 318.5
Hydrophobic surface: 521.201	Hydrophilic surface: 82.02

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.