MMsINC Database Search


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MMsINC code: MMs00006533

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O(C(=O)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C10H9NO2/c1-7(12)13-10-6-11-9-5-3-2-4-8(9)10/h2-6,11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3898 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -2.0283	SlogP: 2.0932	Reactive groups: 0

Topological Properties
Globularity: 0.0090738	Sterimol/B1: 2.36696	Sterimol/B2: 2.37794	Sterimol/B3: 3.37321
Sterimol/B4: 4.93995	Sterimol/L: 12.611

Surface and Volume Properties
Accessible surface: 367.733	Positive charged surface: 207.805	Negative charged surface: 154.77	Volume: 167.25
Hydrophobic surface: 284.019	Hydrophilic surface: 83.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.