MMsINC Database Search


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MMsINC code: MMs03399073

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

O=C1c2c(cccc2)C(=O)C(CCCC)=C1CCCC

InChI:

InChI=1/C18H22O2/c1-3-5-9-13-14(10-6-4-2)18(20)16-12-8-7-11-15(16)17(13)19/h7-8,11-12H,3-6,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5557 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -5.77458	SlogP: 4.7426	Reactive groups: 1

Topological Properties
Globularity: 0.0968582	Sterimol/B1: 2.25131	Sterimol/B2: 2.4996	Sterimol/B3: 4.04389
Sterimol/B4: 10.2543	Sterimol/L: 13.2188

Surface and Volume Properties
Accessible surface: 544.121	Positive charged surface: 350.697	Negative charged surface: 193.424	Volume: 289.125
Hydrophobic surface: 435.613	Hydrophilic surface: 108.508

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.