MMsINC Database Search


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MMsINC code: MMs01079730

Type: Neutral
Formula: C₁₀H₇NO₃

SMILES:

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

InChI:

InChI=1/C10H7NO3/c1-11-9(13)7-5-3-2-4-6(7)8(12)10(11)14/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2102 kcal/mol

Physical Properties
Molecular Weight: 189.17 g/mol	logS: -2.26608	SlogP: 0.4815	Reactive groups: 0

Topological Properties
Globularity: 0.0121436	Sterimol/B1: 2.09922	Sterimol/B2: 2.5131	Sterimol/B3: 3.51941
Sterimol/B4: 5.25781	Sterimol/L: 11.0889

Surface and Volume Properties
Accessible surface: 354.689	Positive charged surface: 201.575	Negative charged surface: 153.113	Volume: 164.875
Hydrophobic surface: 234.442	Hydrophilic surface: 120.247

Pharmacophoric Properties
Hydrogen bond donors: 0	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.