MMsINC Database Search


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MMsINC code: MMs02278287

Type: Neutral
Formula: C₉H₁₄O

SMILES:

O=C1C=C(C)C(CC1C)C

InChI:

InChI=1/C9H14O/c1-6-4-8(3)9(10)5-7(6)2/h5-6,8H,4H2,1-3H3/t6-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5236 kcal/mol

Physical Properties
Molecular Weight: 138.21 g/mol	logS: -1.903	SlogP: 2.1777	Reactive groups: 1

Topological Properties
Globularity: 0.10901	Sterimol/B1: 2.50954	Sterimol/B2: 2.56308	Sterimol/B3: 3.26256
Sterimol/B4: 5.84806	Sterimol/L: 9.87246

Surface and Volume Properties
Accessible surface: 335.103	Positive charged surface: 225.84	Negative charged surface: 109.263	Volume: 154.375
Hydrophobic surface: 256.818	Hydrophilic surface: 78.285

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.