MMsINC Database Search


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MMsINC code: MMs00011293

Type: Neutral
Formula: C₁₂H₁₄O

SMILES:

O=C(c1ccc(cc1C)C)C1CC1

InChI:

InChI=1/C12H14O/c1-8-3-6-11(9(2)7-8)12(13)10-4-5-10/h3,6-7,10H,4-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.988 kcal/mol

Physical Properties
Molecular Weight: 174.243 g/mol	logS: -2.94649	SlogP: 2.89614	Reactive groups: 0

Topological Properties
Globularity: 0.0486996	Sterimol/B1: 2.82104	Sterimol/B2: 2.91078	Sterimol/B3: 3.20212
Sterimol/B4: 5.51411	Sterimol/L: 11.9972

Surface and Volume Properties
Accessible surface: 396.776	Positive charged surface: 242.73	Negative charged surface: 154.046	Volume: 192.125
Hydrophobic surface: 336.951	Hydrophilic surface: 59.825

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.