MMsINC Database Search


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MMsINC code: MMs00003986

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

OC(=O)C(N)Cc1ccccc1

InChI:

InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2256 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.10711	SlogP: 0.64097	Reactive groups: 0

Topological Properties
Globularity: 0.0744725	Sterimol/B1: 2.82915	Sterimol/B2: 3.16927	Sterimol/B3: 3.58852
Sterimol/B4: 3.59988	Sterimol/L: 11.7991

Surface and Volume Properties
Accessible surface: 358.78	Positive charged surface: 207.399	Negative charged surface: 151.381	Volume: 164.75
Hydrophobic surface: 221.111	Hydrophilic surface: 137.669

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.