MMsINC Database Search


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MMsINC code: MMs02517445

Type: Ionized
Formula: C₁₃H₁₉NO₄

SMILES:

OC1C(CO)C([NH2+]Cc2ccccc2)C([O-])C1O

InChI:

InChI=1/C13H18NO4/c15-7-9-10(12(17)13(18)11(9)16)14-6-8-4-2-1-3-5-8/h1-5,9-16,18H,6-7H2/q-1/p+1/t9-,10+,11-,12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3316 kcal/mol

Physical Properties
Molecular Weight: 253.298 g/mol	logS: -0.58752	SlogP: -1.472	Reactive groups: 0

Topological Properties
Globularity: 0.173192	Sterimol/B1: 2.6312	Sterimol/B2: 4.50709	Sterimol/B3: 4.75403
Sterimol/B4: 5.24591	Sterimol/L: 12.7312

Surface and Volume Properties
Accessible surface: 465.928	Positive charged surface: 297.295	Negative charged surface: 168.633	Volume: 243
Hydrophobic surface: 310.498	Hydrophilic surface: 155.43

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 1
Chiral centers: 5

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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Parent related molecule:

MMs02517444
NCID-ZINC06018224