MMsINC Database Search


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MMsINC code: MMs02631115

Type: Neutral
Formula: C₁₇H₂₄ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)N(CC(C)C)CC(C)C

InChI:

InChI=1/C17H24ClNO/c1-13(2)11-19(12-14(3)4)17(20)10-7-15-5-8-16(18)9-6-15/h5-10,13-14H,11-12H2,1-4H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2919 kcal/mol

Physical Properties
Molecular Weight: 293.838 g/mol	logS: -4.12663	SlogP: 4.4938	Reactive groups: 0

Topological Properties
Globularity: 0.0687838	Sterimol/B1: 2.10365	Sterimol/B2: 2.36015	Sterimol/B3: 4.01307
Sterimol/B4: 8.52976	Sterimol/L: 16.5485

Surface and Volume Properties
Accessible surface: 557.842	Positive charged surface: 314.176	Negative charged surface: 243.666	Volume: 308.25
Hydrophobic surface: 464.614	Hydrophilic surface: 93.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.