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MMsINC code: MMs02121927

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(C)c1cc(ccc1)C(=O)NC(CC(O)=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H23NO4/c1-13(2)14-7-9-15(10-8-14)18(12-19(22)23)21-20(24)16-5-4-6-17(11-16)25-3/h4-11,13,18H,12H2,1-3H3,(H,21,24)(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1372 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -4.73141	SlogP: 3.8599	Reactive groups: 0

Topological Properties
Globularity: 0.0511015	Sterimol/B1: 2.43035	Sterimol/B2: 3.73399	Sterimol/B3: 4.43303
Sterimol/B4: 7.93774	Sterimol/L: 18.5605

Surface and Volume Properties
Accessible surface: 628.436	Positive charged surface: 405.575	Negative charged surface: 222.861	Volume: 336.875
Hydrophobic surface: 460.335	Hydrophilic surface: 168.101

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

MMs02121928
KEYORGANICS-ZINC04089479