MMsINC Database Search


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MMsINC code: MMs02225731

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)CC

InChI:

InChI=1/C14H18O4/c1-5-11(15)7-6-10-8-12(16-2)14(18-4)13(9-10)17-3/h6-9H,5H2,1-4H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0867 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -2.55588	SlogP: 2.7047	Reactive groups: 1

Topological Properties
Globularity: 0.0279803	Sterimol/B1: 2.5925	Sterimol/B2: 2.95392	Sterimol/B3: 4.89186
Sterimol/B4: 6.44422	Sterimol/L: 15.5805

Surface and Volume Properties
Accessible surface: 509.635	Positive charged surface: 396.177	Negative charged surface: 113.458	Volume: 250.5
Hydrophobic surface: 437.848	Hydrophilic surface: 71.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.