MMsINC Database Search


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MMsINC code: MMs00604074

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

O1c2c(C=C(OC)C1(C)C)c1OC(=O)C=Cc1cc2

InChI:

InChI=1/C15H14O4/c1-15(2)12(17-3)8-10-11(19-15)6-4-9-5-7-13(16)18-14(9)10/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7881 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -4.19043	SlogP: 2.7771	Reactive groups: 0

Topological Properties
Globularity: 0.0721791	Sterimol/B1: 2.01927	Sterimol/B2: 3.62546	Sterimol/B3: 4.6064
Sterimol/B4: 6.27332	Sterimol/L: 12.8181

Surface and Volume Properties
Accessible surface: 465.272	Positive charged surface: 301.13	Negative charged surface: 164.142	Volume: 241.25
Hydrophobic surface: 360.788	Hydrophilic surface: 104.484

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.