MMsINC Database Search


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MMsINC code: MMs00590116

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1cc(C)c(OC(C(=O)Nc2cc(ccc2)C(=O)C)C)cc1

InChI:

InChI=1/C18H18ClNO3/c1-11-9-15(19)7-8-17(11)23-13(3)18(22)20-16-6-4-5-14(10-16)12(2)21/h4-10,13H,1-3H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.951 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -4.96593	SlogP: 4.25702	Reactive groups: 0

Topological Properties
Globularity: 0.0453993	Sterimol/B1: 2.40399	Sterimol/B2: 2.53187	Sterimol/B3: 4.75363
Sterimol/B4: 7.02025	Sterimol/L: 17.8796

Surface and Volume Properties
Accessible surface: 591.192	Positive charged surface: 304.437	Negative charged surface: 286.755	Volume: 312.75
Hydrophobic surface: 492.256	Hydrophilic surface: 98.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.