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MMsINC code: MMs00912373

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O1C2C=CC1C(C(O)=O)C2C(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C20H23NO4/c22-19(17-15-6-7-16(25-15)18(17)20(23)24)21-10-8-14(9-11-21)12-13-4-2-1-3-5-13/h1-7,14-18H,8-12H2,(H,23,24)/t15-,16+,17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9367 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -2.88359	SlogP: 2.12187	Reactive groups: 0

Topological Properties
Globularity: 0.0904008	Sterimol/B1: 2.58843	Sterimol/B2: 3.60825	Sterimol/B3: 4.26463
Sterimol/B4: 7.04468	Sterimol/L: 15.9902

Surface and Volume Properties
Accessible surface: 577.636	Positive charged surface: 372.85	Negative charged surface: 204.786	Volume: 328.875
Hydrophobic surface: 410.736	Hydrophilic surface: 166.9

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

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

MMs00912374
CHEMDIV-ZINC03634123