MMsINC Database Search


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MMsINC code: MMs00260557

Type: Neutral
Formula: C₁₉H₂₈O

SMILES:

O(CCCCCC)c1ccc(cc1)C=1CCC(CC=1)C

InChI:

InChI=1/C19H28O/c1-3-4-5-6-15-20-19-13-11-18(12-14-19)17-9-7-16(2)8-10-17/h9,11-14,16H,3-8,10,15H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4949 kcal/mol

Physical Properties
Molecular Weight: 272.432 g/mol	logS: -6.08411	SlogP: 5.8491	Reactive groups: 0

Topological Properties
Globularity: 0.0246684	Sterimol/B1: 2.79625	Sterimol/B2: 3.50872	Sterimol/B3: 3.6362
Sterimol/B4: 5.04352	Sterimol/L: 20.9472

Surface and Volume Properties
Accessible surface: 607.499	Positive charged surface: 451.753	Negative charged surface: 155.746	Volume: 312.25
Hydrophobic surface: 547.194	Hydrophilic surface: 60.305

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.