MMsINC Database Search


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MMsINC code: MMs00290738

Type: Neutral
Formula: C₁₁H₁₈O₃

SMILES:

OC1CC2(CCC1(C)C2(C)C)C(O)=O

InChI:

InChI=1/C11H18O3/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12/h7,12H,4-6H2,1-3H3,(H,13,14)/t7-,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.174 kcal/mol

Physical Properties
Molecular Weight: 198.262 g/mol	logS: -1.42818	SlogP: 1.6483	Reactive groups: 0

Topological Properties
Globularity: 0.565955	Sterimol/B1: 2.06549	Sterimol/B2: 3.90382	Sterimol/B3: 4.45703
Sterimol/B4: 6.00158	Sterimol/L: 10.5511

Surface and Volume Properties
Accessible surface: 369.385	Positive charged surface: 256.847	Negative charged surface: 112.538	Volume: 198.25
Hydrophobic surface: 205.608	Hydrophilic surface: 163.777

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00290739
ASINEX-ZINC03865366