MMsINC Database Search


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MMsINC code: MMs03166884

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

OC1CC2C3C(C=CC2CC1O)=C(C)C(=O)CC3

InChI:

InChI=1/C15H20O3/c1-8-10-3-2-9-6-14(17)15(18)7-12(9)11(10)4-5-13(8)16/h2-3,9,11-12,14-15,17-18H,4-7H2,1H3/t9-,11+,12-,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1809 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -1.39148	SlogP: 1.5998	Reactive groups: 1

Topological Properties
Globularity: 0.0893297	Sterimol/B1: 2.77797	Sterimol/B2: 3.42026	Sterimol/B3: 3.60069
Sterimol/B4: 5.80456	Sterimol/L: 12.957

Surface and Volume Properties
Accessible surface: 440.453	Positive charged surface: 302.944	Negative charged surface: 137.509	Volume: 244.125
Hydrophobic surface: 303.254	Hydrophilic surface: 137.199

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.