MMsINC Database Search


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MMsINC code: MMs01986153

Type: Neutral
Formula: C₁₅H₁₂O₄

SMILES:

O1c2c(cc(cc2C)C)C(=O)C(O)=C1c1occc1

InChI:

InChI=1/C15H12O4/c1-8-6-9(2)14-10(7-8)12(16)13(17)15(19-14)11-4-3-5-18-11/h3-7,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7916 kcal/mol

Physical Properties
Molecular Weight: 256.257 g/mol	logS: -4.60853	SlogP: 3.39834	Reactive groups: 1

Topological Properties
Globularity: 0.0110922	Sterimol/B1: 2.43039	Sterimol/B2: 2.51134	Sterimol/B3: 4.53175
Sterimol/B4: 5.37688	Sterimol/L: 14.5396

Surface and Volume Properties
Accessible surface: 464.57	Positive charged surface: 261.575	Negative charged surface: 202.994	Volume: 238.5
Hydrophobic surface: 382.528	Hydrophilic surface: 82.042

Pharmacophoric Properties
Hydrogen bond donors: 1	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.