MMsINC Database Search


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MMsINC code: MMs02334379

Type: Neutral
Formula: C₈H₁₁NO₂

SMILES:

O(CC)c1cc(O)c(N)cc1

InChI:

InChI=1/C8H11NO2/c1-2-11-6-3-4-7(9)8(10)5-6/h3-5,10H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2428 kcal/mol

Physical Properties
Molecular Weight: 153.181 g/mol	logS: -1.1214	SlogP: 1.3731	Reactive groups: 0

Topological Properties
Globularity: 0.0210845	Sterimol/B1: 2.40895	Sterimol/B2: 2.42015	Sterimol/B3: 3.59664
Sterimol/B4: 4.14375	Sterimol/L: 11.9229

Surface and Volume Properties
Accessible surface: 356.364	Positive charged surface: 247.177	Negative charged surface: 109.187	Volume: 152.25
Hydrophobic surface: 221.706	Hydrophilic surface: 134.658

Pharmacophoric Properties
Hydrogen bond donors: 2	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.