MMsINC Database Search


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MMsINC code: MMs00591690

Type: Neutral
Formula: C₁₅H₁₄O₄

SMILES:

O1c2c(ccc(OC(=O)C=C(C)C)c2)C(=CC1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.043 kcal/mol

Physical Properties
Molecular Weight: 258.273 g/mol	logS: -4.60459	SlogP: 2.8805	Reactive groups: 0

Topological Properties
Globularity: 0.0476737	Sterimol/B1: 2.92155	Sterimol/B2: 3.08609	Sterimol/B3: 3.76327
Sterimol/B4: 6.27651	Sterimol/L: 15.4397

Surface and Volume Properties
Accessible surface: 491.566	Positive charged surface: 279.846	Negative charged surface: 211.72	Volume: 246
Hydrophobic surface: 394.496	Hydrophilic surface: 97.07

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.