MMsINC Database Search


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MMsINC code: MMs00433592

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O=C1C2CC3CC1CC(C3)C2=O

InChI:

InChI=1/C10H12O2/c11-9-6-1-5-2-7(4-6)10(12)8(9)3-5/h5-8H,1-4H2/t5-,6+,7-,8+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0303 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.16606	SlogP: 1.1906	Reactive groups: 0

Topological Properties
Globularity: 0.916717	Sterimol/B1: 2.61538	Sterimol/B2: 2.78704	Sterimol/B3: 4.88058
Sterimol/B4: 5.13416	Sterimol/L: 7.89912

Surface and Volume Properties
Accessible surface: 325.365	Positive charged surface: 217.924	Negative charged surface: 107.442	Volume: 154.875
Hydrophobic surface: 242.803	Hydrophilic surface: 82.562

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

MMs00433593
ASINEX-ZINC05005034