MMsINC Database Search


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MMsINC code: MMs03269619

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

O1c2cc(ccc2OC1)\C=C/C(O)C(C)(C)C

InChI:

InChI=1/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3/b7-5-/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1406 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -2.54934	SlogP: 2.8355	Reactive groups: 0

Topological Properties
Globularity: 0.169201	Sterimol/B1: 2.15569	Sterimol/B2: 3.60935	Sterimol/B3: 4.93322
Sterimol/B4: 5.75049	Sterimol/L: 13.6489

Surface and Volume Properties
Accessible surface: 449.914	Positive charged surface: 303.263	Negative charged surface: 146.651	Volume: 237.375
Hydrophobic surface: 310.94	Hydrophilic surface: 138.974

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

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.