MMsINC Database Search


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MMsINC code: MMs00630401

Type: Neutral
Formula: C₁₅H₂₄O₂

SMILES:

Oc1c(cc(cc1CO)C(C)(C)C)C(C)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6791 kcal/mol

Physical Properties
Molecular Weight: 236.355 g/mol	logS: -4.51966	SlogP: 3.7459	Reactive groups: 0

Topological Properties
Globularity: 0.154042	Sterimol/B1: 3.63165	Sterimol/B2: 3.67628	Sterimol/B3: 4.40375
Sterimol/B4: 6.12759	Sterimol/L: 11.8489

Surface and Volume Properties
Accessible surface: 475.274	Positive charged surface: 334.351	Negative charged surface: 140.923	Volume: 259
Hydrophobic surface: 294.16	Hydrophilic surface: 181.114

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