MMsINC Database Search


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MMsINC code: MMs02813860

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(CCNCC(O)c1ccccc1)c1ccc(cc1)CC(O)=O

InChI:

InChI=1/C18H21NO4/c20-17(15-4-2-1-3-5-15)13-19-10-11-23-16-8-6-14(7-9-16)12-18(21)22/h1-9,17,19-20H,10-13H2,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2565 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -2.79843	SlogP: 2.11117	Reactive groups: 0

Topological Properties
Globularity: 0.0283198	Sterimol/B1: 3.26862	Sterimol/B2: 3.3992	Sterimol/B3: 3.40829
Sterimol/B4: 4.19401	Sterimol/L: 21.0581

Surface and Volume Properties
Accessible surface: 618.839	Positive charged surface: 396.827	Negative charged surface: 222.012	Volume: 310.5
Hydrophobic surface: 465.43	Hydrophilic surface: 153.409

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02813861
PUBCHEM-ZINC01534825