MMsINC Database Search


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MMsINC code: MMs00586829

Type: Neutral
Formula: C₁₅H₁₆O₄

SMILES:

o1c2c(cc(OCC(C)=C)cc2)c(C(OC)=O)c1C

InChI:

InChI=1/C15H16O4/c1-9(2)8-18-11-5-6-13-12(7-11)14(10(3)19-13)15(16)17-4/h5-7H,1,8H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2416 kcal/mol

Physical Properties
Molecular Weight: 260.289 g/mol	logS: -4.08889	SlogP: 3.48272	Reactive groups: 0

Topological Properties
Globularity: 0.0194273	Sterimol/B1: 2.96401	Sterimol/B2: 3.14896	Sterimol/B3: 3.37655
Sterimol/B4: 6.86805	Sterimol/L: 14.8678

Surface and Volume Properties
Accessible surface: 525.586	Positive charged surface: 323.846	Negative charged surface: 196.205	Volume: 257.75
Hydrophobic surface: 432.319	Hydrophilic surface: 93.267

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.