MMsINC Database Search


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MMsINC code: MMs00504233

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

O(C)c1cc(OC)cc2[nH]ccc12

InChI:

InChI=1/C10H11NO2/c1-12-7-5-9-8(3-4-11-9)10(6-7)13-2/h3-6,11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.545 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.77554	SlogP: 2.1851	Reactive groups: 0

Topological Properties
Globularity: 0.0219989	Sterimol/B1: 2.37455	Sterimol/B2: 2.37675	Sterimol/B3: 2.85581
Sterimol/B4: 6.84221	Sterimol/L: 11.5796

Surface and Volume Properties
Accessible surface: 376.46	Positive charged surface: 272.157	Negative charged surface: 98.6073	Volume: 175.5
Hydrophobic surface: 306.948	Hydrophilic surface: 69.512

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.