MMsINC Database Search


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MMsINC code: MMs03374868

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

O1c2c(C=CC1=O)cc1c(oc(c1)C(C)C)c2OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.368 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -4.98364	SlogP: 3.497	Reactive groups: 0

Topological Properties
Globularity: 0.0614827	Sterimol/B1: 2.22803	Sterimol/B2: 4.1434	Sterimol/B3: 4.88849
Sterimol/B4: 5.85638	Sterimol/L: 14.1788

Surface and Volume Properties
Accessible surface: 484.8	Positive charged surface: 313.835	Negative charged surface: 165.051	Volume: 245.875
Hydrophobic surface: 371.293	Hydrophilic surface: 113.507

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.