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MMsINC code: MMs03953812

Type: Neutral
Formula: C₂₁H₁₇NO₅

SMILES:

O(C(=O)C(NC(=O)c1ccccc1C(O)=O)c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C21H17NO5/c1-27-21(26)18(15-11-10-13-6-2-3-7-14(13)12-15)22-19(23)16-8-4-5-9-17(16)20(24)25/h2-12,18H,1H3,(H,22,23)(H,24,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.812 kcal/mol

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -5.55436	SlogP: 3.2776	Reactive groups: 0

Topological Properties
Globularity: 0.166905	Sterimol/B1: 1.98682	Sterimol/B2: 4.50449	Sterimol/B3: 4.83892
Sterimol/B4: 8.75988	Sterimol/L: 16.1822

Surface and Volume Properties
Accessible surface: 618.519	Positive charged surface: 363.408	Negative charged surface: 245.662	Volume: 336.375
Hydrophobic surface: 487.657	Hydrophilic surface: 130.862

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

MMs03953813
VITASM-ZINC04600544