MMsINC Database Search


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MMsINC code: MMs03375908

Type: Neutral
Formula: C₁₅H₂₄O₃

SMILES:

OC12C(CC1(C)C)C1(C=CC(O)C1(CC2)C)CO

InChI:

InChI=1/C15H24O3/c1-12(2)8-10-14(9-16)5-4-11(17)13(14,3)6-7-15(10,12)18/h4-5,10-11,16-18H,6-9H2,1-3H3/t10-,11+,13-,14+,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.029 kcal/mol

Physical Properties
Molecular Weight: 252.354 g/mol	logS: -1.13135	SlogP: 1.4731	Reactive groups: 0

Topological Properties
Globularity: 0.332746	Sterimol/B1: 3.50241	Sterimol/B2: 4.12843	Sterimol/B3: 4.45794
Sterimol/B4: 4.883	Sterimol/L: 11.2896

Surface and Volume Properties
Accessible surface: 434.402	Positive charged surface: 310.122	Negative charged surface: 97.0538	Volume: 253.25
Hydrophobic surface: 267.994	Hydrophilic surface: 166.408

Pharmacophoric Properties
Hydrogen bond donors: 3	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.