MMsINC Database Search


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MMsINC code: MMs02334445

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O(C)c1cc(ccc1OC)\C=C(\C(OCC)=O)/C

InChI:

InChI=1/C14H18O4/c1-5-18-14(15)10(2)8-11-6-7-12(16-3)13(9-11)17-4/h6-9H,5H2,1-4H3/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4602 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -2.71735	SlogP: 2.6702	Reactive groups: 0

Topological Properties
Globularity: 0.13098	Sterimol/B1: 2.52828	Sterimol/B2: 3.24698	Sterimol/B3: 5.22214
Sterimol/B4: 6.86117	Sterimol/L: 14.1506

Surface and Volume Properties
Accessible surface: 495.152	Positive charged surface: 377.355	Negative charged surface: 117.797	Volume: 250
Hydrophobic surface: 439.305	Hydrophilic surface: 55.847

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.