MMsINC Database Search


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MMsINC code: MMs01247084

Type: Neutral
Formula: C₁₈H₁₈ClNO₃

SMILES:

Clc1ccccc1C(OC(C(=O)Nc1ccc(cc1)CC)C)=O

InChI:

InChI=1/C18H18ClNO3/c1-3-13-8-10-14(11-9-13)20-17(21)12(2)23-18(22)15-6-4-5-7-16(15)19/h4-12H,3H2,1-2H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9777 kcal/mol

Physical Properties
Molecular Weight: 331.799 g/mol	logS: -5.81368	SlogP: 4.08637	Reactive groups: 0

Topological Properties
Globularity: 0.0374146	Sterimol/B1: 3.35141	Sterimol/B2: 3.76056	Sterimol/B3: 4.03514
Sterimol/B4: 5.07496	Sterimol/L: 19.0285

Surface and Volume Properties
Accessible surface: 597.963	Positive charged surface: 329.181	Negative charged surface: 268.782	Volume: 313.25
Hydrophobic surface: 498.65	Hydrophilic surface: 99.313

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.