MMsINC Database Search


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MMsINC code: MMs01874382

Type: Neutral
Formula: C₁₈H₂₇NO₄

SMILES:

O(CCCC)c1ccc(cc1)CNC(=O)CCCCCC(O)=O

InChI:

InChI=1/C18H27NO4/c1-2-3-13-23-16-11-9-15(10-12-16)14-19-17(20)7-5-4-6-8-18(21)22/h9-12H,2-8,13-14H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0812 kcal/mol

Physical Properties
Molecular Weight: 321.417 g/mol	logS: -3.30403	SlogP: 3.7832	Reactive groups: 0

Topological Properties
Globularity: 0.0216657	Sterimol/B1: 2.17725	Sterimol/B2: 3.59419	Sterimol/B3: 3.62541
Sterimol/B4: 6.04293	Sterimol/L: 24.2544

Surface and Volume Properties
Accessible surface: 674.616	Positive charged surface: 482.263	Negative charged surface: 192.353	Volume: 333.375
Hydrophobic surface: 494.112	Hydrophilic surface: 180.504

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01874383
IBS-ZINC04023510