MMsINC Database Search


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MMsINC code: MMs01637975

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₃

SMILES:

Clc1cc(cc(Cl)c1)C(OC(C(=O)Nc1ccc(cc1)CC)C)=O

InChI:

InChI=1/C18H17Cl2NO3/c1-3-12-4-6-16(7-5-12)21-17(22)11(2)24-18(23)13-8-14(19)10-15(20)9-13/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4446 kcal/mol

Physical Properties
Molecular Weight: 366.244 g/mol	logS: -6.54797	SlogP: 4.73977	Reactive groups: 0

Topological Properties
Globularity: 0.0373338	Sterimol/B1: 3.36018	Sterimol/B2: 3.76045	Sterimol/B3: 5.11854
Sterimol/B4: 5.13823	Sterimol/L: 20.1662

Surface and Volume Properties
Accessible surface: 633.727	Positive charged surface: 301.593	Negative charged surface: 332.134	Volume: 328.375
Hydrophobic surface: 523.035	Hydrophilic surface: 110.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.