MMsINC Database Search


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MMsINC code: MMs00137179

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O(C)c1cc2[nH]cc(c2cc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3962 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -1.73127	SlogP: 1.989	Reactive groups: 1

Topological Properties
Globularity: 0.00957195	Sterimol/B1: 2.37408	Sterimol/B2: 2.37631	Sterimol/B3: 3.81727
Sterimol/B4: 4.22647	Sterimol/L: 12.6529

Surface and Volume Properties
Accessible surface: 365.397	Positive charged surface: 229.796	Negative charged surface: 129.623	Volume: 168.75
Hydrophobic surface: 243.525	Hydrophilic surface: 121.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.