MMsINC Database Search


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MMsINC code: MMs02167911

Type: Neutral
Formula: C₁₈H₂₄ClNO₃

SMILES:

Clc1ccc(cc1)C1CCC(CC1)C(=O)NC(C(OCC)=O)C

InChI:

InChI=1/C18H24ClNO3/c1-3-23-18(22)12(2)20-17(21)15-6-4-13(5-7-15)14-8-10-16(19)11-9-14/h8-13,15H,3-7H2,1-2H3,(H,20,21)/t12-,13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7354 kcal/mol

Physical Properties
Molecular Weight: 337.847 g/mol	logS: -4.91667	SlogP: 3.6816	Reactive groups: 0

Topological Properties
Globularity: 0.0464113	Sterimol/B1: 2.56503	Sterimol/B2: 3.41427	Sterimol/B3: 4.23336
Sterimol/B4: 5.63951	Sterimol/L: 20.7207

Surface and Volume Properties
Accessible surface: 621.01	Positive charged surface: 384.919	Negative charged surface: 236.091	Volume: 328
Hydrophobic surface: 514.957	Hydrophilic surface: 106.053

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.