MMsINC Database Search


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MMsINC code: MMs03176981

Type: Neutral
Formula: C₁₅H₁₈O

SMILES:

O=C1CCC2C3CC=CCC3(C=CC2=C1)C

InChI:

InChI=1/C15H18O/c1-15-8-3-2-4-14(15)13-6-5-12(16)10-11(13)7-9-15/h2-3,7,9-10,13-14H,4-6,8H2,1H3/t13-,14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7478 kcal/mol

Physical Properties
Molecular Weight: 214.308 g/mol	logS: -3.41475	SlogP: 3.4342	Reactive groups: 1

Topological Properties
Globularity: 0.175305	Sterimol/B1: 2.07787	Sterimol/B2: 4.12854	Sterimol/B3: 4.77476
Sterimol/B4: 4.89136	Sterimol/L: 12.0197

Surface and Volume Properties
Accessible surface: 402.156	Positive charged surface: 265.978	Negative charged surface: 136.178	Volume: 223.75
Hydrophobic surface: 303.235	Hydrophilic surface: 98.921

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.