MMsINC Database Search


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MMsINC code: MMs02380467

Type: Neutral
Formula: C₁₈H₁₈O

SMILES:

O=C(C)c1cc2c(-c3c(cccc3)C2CCC)cc1

InChI:

InChI=1/C18H18O/c1-3-6-14-15-7-4-5-8-16(15)17-10-9-13(12(2)19)11-18(14)17/h4-5,7-11,14H,3,6H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7052 kcal/mol

Physical Properties
Molecular Weight: 250.341 g/mol	logS: -6.14007	SlogP: 4.8016	Reactive groups: 0

Topological Properties
Globularity: 0.0522766	Sterimol/B1: 2.26888	Sterimol/B2: 2.53957	Sterimol/B3: 3.91137
Sterimol/B4: 9.27742	Sterimol/L: 14.0776

Surface and Volume Properties
Accessible surface: 489.714	Positive charged surface: 284.69	Negative charged surface: 194.646	Volume: 266.625
Hydrophobic surface: 427.53	Hydrophilic surface: 62.184

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.