MMsINC Database Search


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MMsINC code: MMs00000804

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

OC(=O)C(N)c1ccc(cc1)C

InChI:

InChI=1/C9H11NO2/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4871 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.51956	SlogP: 1.17492	Reactive groups: 0

Topological Properties
Globularity: 0.145723	Sterimol/B1: 2.98237	Sterimol/B2: 3.41176	Sterimol/B3: 3.46863
Sterimol/B4: 3.49021	Sterimol/L: 10.6204

Surface and Volume Properties
Accessible surface: 364.81	Positive charged surface: 216.315	Negative charged surface: 148.496	Volume: 163.5
Hydrophobic surface: 220.209	Hydrophilic surface: 144.601

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00000805
ACDBLOCKS-ZINC02567159