MMsINC Database Search


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MMsINC code: MMs00003074

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

OC(=O)CC(N)c1ccccc1

InChI:

InChI=1/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2327 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -0.92756	SlogP: 1.2566	Reactive groups: 0

Topological Properties
Globularity: 0.128699	Sterimol/B1: 2.60933	Sterimol/B2: 3.53553	Sterimol/B3: 3.56743
Sterimol/B4: 3.87197	Sterimol/L: 12.1351

Surface and Volume Properties
Accessible surface: 362.056	Positive charged surface: 216.452	Negative charged surface: 145.604	Volume: 163.625
Hydrophobic surface: 221.072	Hydrophilic surface: 140.984

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: no related molecules available.