MMsINC Database Search


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MMsINC code: MMs02368340

Type: Neutral
Formula: C₁₀H₇NO₃

SMILES:

OC1=CC(=O)Nc2c(cccc2)C1=O

InChI:

InChI=1/C10H7NO3/c12-8-5-9(13)11-7-4-2-1-3-6(7)10(8)14/h1-5H,(H,11,13)(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2171 kcal/mol

Physical Properties
Molecular Weight: 189.17 g/mol	logS: -2.22062	SlogP: 1.2633	Reactive groups: 1

Topological Properties
Globularity: 0.0977484	Sterimol/B1: 2.42605	Sterimol/B2: 2.99494	Sterimol/B3: 3.75477
Sterimol/B4: 5.22582	Sterimol/L: 10.0761

Surface and Volume Properties
Accessible surface: 357.76	Positive charged surface: 175.918	Negative charged surface: 181.843	Volume: 165.125
Hydrophobic surface: 203.772	Hydrophilic surface: 153.988

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.