MMsINC Database Search


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MMsINC code: MMs02852263

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

Oc1c2c(cc(N)cc2)ccc1O

InChI:

InChI=1/C10H9NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10(8)13/h1-5,12-13H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7298 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -2.25974	SlogP: 1.8332	Reactive groups: 0

Topological Properties
Globularity: 0.0075988	Sterimol/B1: 2.16186	Sterimol/B2: 2.25009	Sterimol/B3: 2.51734
Sterimol/B4: 5.92089	Sterimol/L: 11.4276

Surface and Volume Properties
Accessible surface: 359.139	Positive charged surface: 215.139	Negative charged surface: 132.929	Volume: 164.625
Hydrophobic surface: 204.959	Hydrophilic surface: 154.18

Pharmacophoric Properties
Hydrogen bond donors: 3	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.