MMsINC Database Search


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MMsINC code: MMs03321630

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(CC(O)CNC(Cc1ccccc1)C(O)=O)c1ccccc1

InChI:

InChI=1/C18H21NO4/c20-15(13-23-16-9-5-2-6-10-16)12-19-17(18(21)22)11-14-7-3-1-4-8-14/h1-10,15,17,19-20H,11-13H2,(H,21,22)/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3934 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -2.82487	SlogP: 1.71177	Reactive groups: 0

Topological Properties
Globularity: 0.0844496	Sterimol/B1: 2.55085	Sterimol/B2: 3.66993	Sterimol/B3: 4.12007
Sterimol/B4: 9.28448	Sterimol/L: 15.8653

Surface and Volume Properties
Accessible surface: 596.169	Positive charged surface: 355.999	Negative charged surface: 240.17	Volume: 307.875
Hydrophobic surface: 462.374	Hydrophilic surface: 133.795

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.