MMsINC Database Search


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MMsINC code: MMs03515428

Type: Neutral
Formula: C₁₇H₂₄ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)NC(CCCCCC)C

InChI:

InChI=1/C17H24ClNO/c1-3-4-5-6-7-14(2)19-17(20)13-10-15-8-11-16(18)12-9-15/h8-14H,3-7H2,1-2H3,(H,19,20)/b13-10+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2485 kcal/mol

Physical Properties
Molecular Weight: 293.838 g/mol	logS: -5.68819	SlogP: 4.8283	Reactive groups: 0

Topological Properties
Globularity: 0.0499487	Sterimol/B1: 2.20599	Sterimol/B2: 2.96429	Sterimol/B3: 4.02694
Sterimol/B4: 9.1257	Sterimol/L: 18.2861

Surface and Volume Properties
Accessible surface: 609.534	Positive charged surface: 364.893	Negative charged surface: 244.641	Volume: 309.75
Hydrophobic surface: 527.119	Hydrophilic surface: 82.415

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.