MMsINC Database Search


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MMsINC code: MMs00787240

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(CC)c1ccc(cc1)C(=O)CCNC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C20H23NO4/c1-2-25-17-10-8-16(9-11-17)19(22)12-13-21-18(20(23)24)14-15-6-4-3-5-7-15/h3-11,18,21H,2,12-14H2,1H3,(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5019 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -3.54145	SlogP: 2.94357	Reactive groups: 0

Topological Properties
Globularity: 0.0616848	Sterimol/B1: 2.85717	Sterimol/B2: 4.78629	Sterimol/B3: 4.89545
Sterimol/B4: 6.60153	Sterimol/L: 17.8229

Surface and Volume Properties
Accessible surface: 642.643	Positive charged surface: 398.033	Negative charged surface: 244.61	Volume: 339.75
Hydrophobic surface: 490.26	Hydrophilic surface: 152.383

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.