MMsINC Database Search


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MMsINC code: MMs02901316

Type: Neutral
Formula: C₁₇H₁₁NO₄

SMILES:

O=C1c2c(cccc2)C(=O)C1=CNc1ccccc1C(O)=O

InChI:

InChI=1/C17H11NO4/c19-15-10-5-1-2-6-11(10)16(20)13(15)9-18-14-8-4-3-7-12(14)17(21)22/h1-9,18H,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4402 kcal/mol

Physical Properties
Molecular Weight: 293.278 g/mol	logS: -3.9859	SlogP: 2.7598	Reactive groups: 1

Topological Properties
Globularity: 0.000706768	Sterimol/B1: 2.15197	Sterimol/B2: 2.23554	Sterimol/B3: 4.31075
Sterimol/B4: 5.55672	Sterimol/L: 16.0997

Surface and Volume Properties
Accessible surface: 504.28	Positive charged surface: 264.724	Negative charged surface: 239.555	Volume: 264.25
Hydrophobic surface: 345.132	Hydrophilic surface: 159.148

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02901317
PUBCHEM-ZINC02561822