MMsINC Database Search


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MMsINC code: MMs00535787

Type: Neutral
Formula: C₁₁H₉NO₃

SMILES:

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

InChI:

InChI=1/C11H9NO3/c1-2-9(13)12-8-6-4-3-5-7(8)10(14)11(12)15/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9858 kcal/mol

Physical Properties
Molecular Weight: 203.197 g/mol	logS: -2.53117	SlogP: 1.1525	Reactive groups: 0

Topological Properties
Globularity: 0.0167134	Sterimol/B1: 2.37529	Sterimol/B2: 2.37584	Sterimol/B3: 3.49202
Sterimol/B4: 5.778	Sterimol/L: 12.6019

Surface and Volume Properties
Accessible surface: 384.23	Positive charged surface: 214.989	Negative charged surface: 169.242	Volume: 186
Hydrophobic surface: 250.698	Hydrophilic surface: 133.532

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.