MMsINC Database Search


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MMsINC code: MMs02901243

Type: Neutral
Formula: C₁₇H₁₀O₄

SMILES:

O=C1c2c(cccc2)C(=O)C1=Cc1ccc(cc1)C(O)=O

InChI:

InChI=1/C17H10O4/c18-15-12-3-1-2-4-13(12)16(19)14(15)9-10-5-7-11(8-6-10)17(20)21/h1-9H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8877 kcal/mol

Physical Properties
Molecular Weight: 278.263 g/mol	logS: -4.39625	SlogP: 2.8474	Reactive groups: 1

Topological Properties
Globularity: 0.0251274	Sterimol/B1: 2.67028	Sterimol/B2: 2.9181	Sterimol/B3: 3.54226
Sterimol/B4: 5.20922	Sterimol/L: 15.7835

Surface and Volume Properties
Accessible surface: 481.47	Positive charged surface: 252.021	Negative charged surface: 229.449	Volume: 252
Hydrophobic surface: 319.21	Hydrophilic surface: 162.26

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02901244
PUBCHEM-ZINC02561649