MMsINC Database Search


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MMsINC code: MMs03503296

Type: Ionized
Formula: C₁₅H₂₃O₃-

SMILES:

OC(C)(C)C1CC2(CC1)C(CCC=C2C(=O)[O-])C

InChI:

InChI=1/C15H24O3/c1-10-5-4-6-12(13(16)17)15(10)8-7-11(9-15)14(2,3)18/h6,10-11,18H,4-5,7-9H2,1-3H3,(H,16,17)/p-1/t10-,11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6413 kcal/mol

Physical Properties
Molecular Weight: 251.346 g/mol	logS: -3.47896	SlogP: 1.65	Reactive groups: 0

Topological Properties
Globularity: 0.221975	Sterimol/B1: 2.19854	Sterimol/B2: 3.68625	Sterimol/B3: 4.65721
Sterimol/B4: 6.99302	Sterimol/L: 12.6314

Surface and Volume Properties
Accessible surface: 458.683	Positive charged surface: 309.487	Negative charged surface: 149.196	Volume: 258.875
Hydrophobic surface: 302.217	Hydrophilic surface: 156.466

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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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Parent related molecule:

MMs03503295
PUBCHEM-ZINC06030787