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MMsINC code: MMs03953810

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.125 kcal/mol

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

Topological Properties
Globularity: 0.0703327	Sterimol/B1: 2.17974	Sterimol/B2: 3.17306	Sterimol/B3: 4.5523
Sterimol/B4: 9.97012	Sterimol/L: 16.5541

Surface and Volume Properties
Accessible surface: 614.649	Positive charged surface: 363.534	Negative charged surface: 239.567	Volume: 336.5
Hydrophobic surface: 492.34	Hydrophilic surface: 122.309

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

MMs03953811
VITASM-ZINC04600543