MMsINC Database Search


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MMsINC code: MMs02288985

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

OCc1ccccc1NC

InChI:

InChI=1/C8H11NO/c1-9-8-5-3-2-4-7(8)6-10/h2-5,9-10H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4644 kcal/mol

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -0.95236	SlogP: 1.487	Reactive groups: 0

Topological Properties
Globularity: 0.0364053	Sterimol/B1: 2.37349	Sterimol/B2: 2.37676	Sterimol/B3: 2.83929
Sterimol/B4: 5.74257	Sterimol/L: 9.45045

Surface and Volume Properties
Accessible surface: 335.2	Positive charged surface: 242.103	Negative charged surface: 93.0975	Volume: 145.625
Hydrophobic surface: 266.132	Hydrophilic surface: 69.068

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