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MMsINC code: MMs02617568

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(O)=O)C1CC1

InChI:

InChI=1/C20H19NO4/c22-19(23)18(12-9-10-12)21-20(24)25-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17-18H,9-11H2,(H,21,24)(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2169 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.71719	SlogP: 3.3883	Reactive groups: 0

Topological Properties
Globularity: 0.086794	Sterimol/B1: 3.45811	Sterimol/B2: 3.84949	Sterimol/B3: 4.97458
Sterimol/B4: 7.9074	Sterimol/L: 16.3749

Surface and Volume Properties
Accessible surface: 600.484	Positive charged surface: 356.599	Negative charged surface: 234.153	Volume: 324.375
Hydrophobic surface: 439.873	Hydrophilic surface: 160.611

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

MMs02617569
PEPTECH-ZINC04242014