MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03625351

Type: Ionized
Formula: C₁₂H₁₇NO₃

SMILES:

O(C)c1ccc(cc1)CC1[NH2+]CC(O)C1[O-]

InChI:

InChI=1/C12H16NO3/c1-16-9-4-2-8(3-5-9)6-10-12(15)11(14)7-13-10/h2-5,10-14H,6-7H2,1H3/q-1/p+1/t10-,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2232 kcal/mol

Physical Properties
Molecular Weight: 223.272 g/mol	logS: -1.02812	SlogP: -0.65673	Reactive groups: 0

Topological Properties
Globularity: 0.100586	Sterimol/B1: 2.69222	Sterimol/B2: 3.45407	Sterimol/B3: 3.53961
Sterimol/B4: 4.79926	Sterimol/L: 14.3328

Surface and Volume Properties
Accessible surface: 445.342	Positive charged surface: 320.402	Negative charged surface: 124.94	Volume: 221.5
Hydrophobic surface: 329.067	Hydrophilic surface: 116.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03625350
PUBCHEM-ZINC06230408