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ACROSORGANICS-ZINC00157596

MMsINC code: MMs00005739

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

O(C)c1ccc(cc1)CN

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1895 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -1.10018	SlogP: 1.4203	Reactive groups: 0

Topological Properties
Globularity: 0.0528086	Sterimol/B1: 2.68364	Sterimol/B2: 2.76384	Sterimol/B3: 3.08191
Sterimol/B4: 4.4753	Sterimol/L: 11.8051

Surface and Volume Properties
Accessible surface: 338.489	Positive charged surface: 251.764	Negative charged surface: 86.7251	Volume: 146
Hydrophobic surface: 256.091	Hydrophilic surface: 82.398

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

MMs00005740
ACROSORGANICS-ZINC00157596