MMsINC Database Search


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MMsINC code: MMs01106094

Type: Neutral
Formula: C₁₄H₁₆O₃

SMILES:

O1c2c(ccc(OCC(C)C)c2)C(=CC1=O)C

InChI:

InChI=1/C14H16O3/c1-9(2)8-16-11-4-5-12-10(3)6-14(15)17-13(12)7-11/h4-7,9H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1225 kcal/mol

Physical Properties
Molecular Weight: 232.279 g/mol	logS: -3.88253	SlogP: 3.0437	Reactive groups: 0

Topological Properties
Globularity: 0.0296132	Sterimol/B1: 2.08819	Sterimol/B2: 2.97807	Sterimol/B3: 3.02846
Sterimol/B4: 6.43644	Sterimol/L: 14.6839

Surface and Volume Properties
Accessible surface: 470.587	Positive charged surface: 288.718	Negative charged surface: 181.869	Volume: 231
Hydrophobic surface: 358.261	Hydrophilic surface: 112.326

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

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.