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MMsINC code: MMs00482506

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O(Cc1ccccc1)C(=O)C(NC(OCc1ccccc1)=O)CCC(O)=O

InChI:

InChI=1/C20H21NO6/c22-18(23)12-11-17(19(24)26-13-15-7-3-1-4-8-15)21-20(25)27-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,25)(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2341 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -3.86343	SlogP: 3.4224	Reactive groups: 0

Topological Properties
Globularity: 0.0411575	Sterimol/B1: 3.10241	Sterimol/B2: 3.859	Sterimol/B3: 4.15004
Sterimol/B4: 7.65924	Sterimol/L: 20.5547

Surface and Volume Properties
Accessible surface: 686.808	Positive charged surface: 405.299	Negative charged surface: 281.509	Volume: 349
Hydrophobic surface: 496.256	Hydrophilic surface: 190.552

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00482507
BACHEM-ZINC01678265