MMsINC Database Search


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MMsINC code: MMs02350658

Type: Neutral
Formula: C₁₀H₇NO₃

SMILES:

Oc1c2c(ccc1)c(ncc2)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2606 kcal/mol

Physical Properties
Molecular Weight: 189.17 g/mol	logS: -1.76499	SlogP: 1.6386	Reactive groups: 0

Topological Properties
Globularity: 0.00627283	Sterimol/B1: 2.11755	Sterimol/B2: 2.15448	Sterimol/B3: 2.55714
Sterimol/B4: 7.17835	Sterimol/L: 11.0779

Surface and Volume Properties
Accessible surface: 357.433	Positive charged surface: 209.449	Negative charged surface: 136.913	Volume: 165.375
Hydrophobic surface: 201.015	Hydrophilic surface: 156.418

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

MMs02350659
NCID-ZINC01727017