MMsINC Database Search


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MMsINC code: MMs00008363

Type: Neutral
Formula: C₁₀H₁₄O

SMILES:

O=C1C2CC(C2(C)C)C(=C1)C

InChI:

InChI=1/C10H14O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-8H,5H2,1-3H3/t7-,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4096 kcal/mol

Physical Properties
Molecular Weight: 150.221 g/mol	logS: -2.31618	SlogP: 2.1777	Reactive groups: 1

Topological Properties
Globularity: 0.43492	Sterimol/B1: 2.46318	Sterimol/B2: 3.56893	Sterimol/B3: 4.01506
Sterimol/B4: 5.86632	Sterimol/L: 9.58825

Surface and Volume Properties
Accessible surface: 341.52	Positive charged surface: 161.669	Negative charged surface: 104.803	Volume: 163.25
Hydrophobic surface: 263.479	Hydrophilic surface: 78.041

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.