MMsINC Database Search


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MMsINC code: MMs00002667

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2022 kcal/mol

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

Topological Properties
Globularity: 0.0849661	Sterimol/B1: 2.82125	Sterimol/B2: 3.28823	Sterimol/B3: 3.56637
Sterimol/B4: 3.6652	Sterimol/L: 11.7565

Surface and Volume Properties
Accessible surface: 362.193	Positive charged surface: 215.765	Negative charged surface: 146.428	Volume: 164.75
Hydrophobic surface: 224.348	Hydrophilic surface: 137.845

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.