MMsINC Database Search


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MMsINC code: MMs03090899

Type: Neutral
Formula: C₁₅H₂₄O₂

SMILES:

OCC1C2C(C=O)=C(C)C1(CCC2C(C)C)C

InChI:

InChI=1/C15H24O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7,9,11,13-14,17H,5-6,8H2,1-4H3/t11-,13+,14+,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=344.187 kcal/mol

Physical Properties
Molecular Weight: 236.355 g/mol	logS: -3.75987	SlogP: 2.8124	Reactive groups: 1

Topological Properties
Globularity: 0.30405	Sterimol/B1: 3.57261	Sterimol/B2: 3.76085	Sterimol/B3: 4.67224
Sterimol/B4: 4.967	Sterimol/L: 11.0795

Surface and Volume Properties
Accessible surface: 435.546	Positive charged surface: 299.638	Negative charged surface: 135.907	Volume: 248.125
Hydrophobic surface: 280.4	Hydrophilic surface: 155.146

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.