MMsINC Database Search


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MMsINC code: MMs01082029

Type: Neutral
Formula: C₁₈H₂₈ClNO₂

SMILES:

Clc1cc(C)c(OCCCC(=O)NC(CCCCC)C)cc1

InChI:

InChI=1/C18H28ClNO2/c1-4-5-6-8-15(3)20-18(21)9-7-12-22-17-11-10-16(19)13-14(17)2/h10-11,13,15H,4-9,12H2,1-3H3,(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2608 kcal/mol

Physical Properties
Molecular Weight: 325.88 g/mol	logS: -4.98813	SlogP: 4.89242	Reactive groups: 0

Topological Properties
Globularity: 0.0462924	Sterimol/B1: 2.43103	Sterimol/B2: 3.57968	Sterimol/B3: 4.15986
Sterimol/B4: 8.26021	Sterimol/L: 20.4379

Surface and Volume Properties
Accessible surface: 660.901	Positive charged surface: 438.38	Negative charged surface: 222.521	Volume: 338.125
Hydrophobic surface: 580.544	Hydrophilic surface: 80.357

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.