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NCID-ZINC01690258

MMsINC code: MMs02322585

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O=C(CN)c1ccccc1C

InChI:

InChI=1/C9H11NO/c1-7-4-2-3-5-8(7)9(11)6-10/h2-5H,6,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5345 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -1.85507	SlogP: 1.13642	Reactive groups: 0

Topological Properties
Globularity: 0.0318315	Sterimol/B1: 1.98668	Sterimol/B2: 2.49862	Sterimol/B3: 2.50408
Sterimol/B4: 6.77504	Sterimol/L: 10.9909

Surface and Volume Properties
Accessible surface: 344.413	Positive charged surface: 222.758	Negative charged surface: 121.655	Volume: 156.25
Hydrophobic surface: 254.533	Hydrophilic surface: 89.88

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

MMs02322586
NCID-ZINC01690258