MMsINC Database Search


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MMsINC code: MMs02436352

Type: Neutral
Formula: C₁₄H₂₀O₃

SMILES:

O(C)c1cc(C)c(cc1C(C(C(O)=O)C)C)C

InChI:

InChI=1/C14H20O3/c1-8-6-12(10(3)11(4)14(15)16)13(17-5)7-9(8)2/h6-7,10-11H,1-5H3,(H,15,16)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4962 kcal/mol

Physical Properties
Molecular Weight: 236.311 g/mol	logS: -3.01288	SlogP: 3.13624	Reactive groups: 0

Topological Properties
Globularity: 0.231737	Sterimol/B1: 2.20069	Sterimol/B2: 4.39116	Sterimol/B3: 4.92082
Sterimol/B4: 8.57961	Sterimol/L: 12.0081

Surface and Volume Properties
Accessible surface: 470.075	Positive charged surface: 331.649	Negative charged surface: 138.426	Volume: 245.375
Hydrophobic surface: 358.46	Hydrophilic surface: 111.615

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

MMs02436353
NCID-ZINC05064865