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PUBCHEM-ZINC06824357

MMsINC code: MMs03868811

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

O1c2c(C=C(\C=C\C(=O)NC(C(O)=O)c3ccccc3)C1C)cccc2

InChI:

InChI=1/C21H19NO4/c1-14-16(13-17-9-5-6-10-18(17)26-14)11-12-19(23)22-20(21(24)25)15-7-3-2-4-8-15/h2-14,20H,1H3,(H,22,23)(H,24,25)/b12-11+/t14-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8624 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -4.84241	SlogP: 3.4447	Reactive groups: 0

Topological Properties
Globularity: 0.0450374	Sterimol/B1: 2.29191	Sterimol/B2: 3.58701	Sterimol/B3: 5.15326
Sterimol/B4: 5.2369	Sterimol/L: 18.6845

Surface and Volume Properties
Accessible surface: 616.632	Positive charged surface: 337.478	Negative charged surface: 279.154	Volume: 335
Hydrophobic surface: 465.288	Hydrophilic surface: 151.344

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03868812
PUBCHEM-ZINC06824357