MMsINC Database Search


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MMsINC code: MMs00568032

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)CCC(=O)NC(C)c1ccc(O)cc1

InChI:

InChI=1/C18H18ClNO3/c1-12(13-4-8-16(21)9-5-13)20-18(23)11-10-17(22)14-2-6-15(19)7-3-14/h2-9,12,21H,10-11H2,1H3,(H,20,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5925 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -4.09365	SlogP: 3.9814	Reactive groups: 0

Topological Properties
Globularity: 0.0360264	Sterimol/B1: 2.21856	Sterimol/B2: 2.25613	Sterimol/B3: 5.14077
Sterimol/B4: 5.71367	Sterimol/L: 20.5002

Surface and Volume Properties
Accessible surface: 604.442	Positive charged surface: 321.588	Negative charged surface: 282.854	Volume: 312.875
Hydrophobic surface: 464.27	Hydrophilic surface: 140.172

Pharmacophoric Properties
Hydrogen bond donors: 2	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.