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MMsINC code: MMs02847459

Type: Neutral
Formula: C₁₃H₁₅NO₆

SMILES:

OC(=O)Cc1cc(ccc1CC(O)=O)CC(N)C(O)=O

InChI:

InChI=1/C13H15NO6/c14-10(13(19)20)4-7-1-2-8(5-11(15)16)9(3-7)6-12(17)18/h1-3,10H,4-6,14H2,(H,15,16)(H,17,18)(H,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3079 kcal/mol

Physical Properties
Molecular Weight: 281.264 g/mol	logS: -1.16885	SlogP: -0.10489	Reactive groups: 0

Topological Properties
Globularity: 0.118917	Sterimol/B1: 2.32377	Sterimol/B2: 2.77369	Sterimol/B3: 4.84167
Sterimol/B4: 6.30394	Sterimol/L: 14.1404

Surface and Volume Properties
Accessible surface: 487.609	Positive charged surface: 296.651	Negative charged surface: 190.958	Volume: 247.25
Hydrophobic surface: 173.966	Hydrophilic surface: 313.643

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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

MMs02847460
PUBCHEM-ZINC02008107