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MMsINC code: MMs02110395

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(CC)c1ccc(cc1OC)C(N1Cc2c(cccc2)C1=O)CC(O)=O

InChI:

InChI=1/C20H21NO5/c1-3-26-17-9-8-13(10-18(17)25-2)16(11-19(22)23)21-12-14-6-4-5-7-15(14)20(21)24/h4-10,16H,3,11-12H2,1-2H3,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4829 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -3.62105	SlogP: 3.6276	Reactive groups: 0

Topological Properties
Globularity: 0.192586	Sterimol/B1: 2.63911	Sterimol/B2: 4.21169	Sterimol/B3: 5.03488
Sterimol/B4: 7.67716	Sterimol/L: 15.4389

Surface and Volume Properties
Accessible surface: 621.812	Positive charged surface: 407.933	Negative charged surface: 213.879	Volume: 337.125
Hydrophobic surface: 465.181	Hydrophilic surface: 156.631

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02110396
KEYORGANICS-ZINC02511826