MMsINC Database Search


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MMsINC code: MMs02369924

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O=C1C=C2CC(CCC2(CC1C(O)=O)C)(C)C

InChI:

InChI=1/C14H20O3/c1-13(2)4-5-14(3)8-10(12(16)17)11(15)6-9(14)7-13/h6,10H,4-5,7-8H2,1-3H3,(H,16,17)/t10-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0453 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -4.04569	SlogP: 2.8028	Reactive groups: 1

Topological Properties
Globularity: 0.239928	Sterimol/B1: 2.66356	Sterimol/B2: 3.66286	Sterimol/B3: 4.55438
Sterimol/B4: 5.08543	Sterimol/L: 11.6514

Surface and Volume Properties
Accessible surface: 415.557	Positive charged surface: 269.025	Negative charged surface: 146.532	Volume: 234.25
Hydrophobic surface: 252.665	Hydrophilic surface: 162.892

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02369925
NCID-ZINC01766591