MMsINC Database Search


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MMsINC code: MMs02175556

Type: Neutral
Formula: C₁₀H₉NO₂

SMILES:

O(C)c1cc2c(cc1O)cncc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1404 kcal/mol

Physical Properties
Molecular Weight: 175.187 g/mol	logS: -1.69305	SlogP: 1.949	Reactive groups: 0

Topological Properties
Globularity: 0.0173615	Sterimol/B1: 2.3469	Sterimol/B2: 2.4005	Sterimol/B3: 3.02175
Sterimol/B4: 5.64718	Sterimol/L: 11.1997

Surface and Volume Properties
Accessible surface: 366.108	Positive charged surface: 264.272	Negative charged surface: 89.6135	Volume: 167.125
Hydrophobic surface: 292.62	Hydrophilic surface: 73.488

Pharmacophoric Properties
Hydrogen bond donors: 1	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.