MMsINC Database Search


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MMsINC code: MMs01890138

Type: Neutral
Formula: C₁₈H₂₇NO₄

SMILES:

O(CCCC)c1ccc(cc1)CC(=O)NCCCCCC(O)=O

InChI:

InChI=1/C18H27NO4/c1-2-3-13-23-16-10-8-15(9-11-16)14-17(20)19-12-6-4-5-7-18(21)22/h8-11H,2-7,12-14H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1385 kcal/mol

Physical Properties
Molecular Weight: 321.417 g/mol	logS: -3.17013	SlogP: 3.16917	Reactive groups: 0

Topological Properties
Globularity: 0.0215796	Sterimol/B1: 2.18138	Sterimol/B2: 3.5597	Sterimol/B3: 3.64587
Sterimol/B4: 6.04437	Sterimol/L: 24.255

Surface and Volume Properties
Accessible surface: 673.594	Positive charged surface: 488.113	Negative charged surface: 185.48	Volume: 332.5
Hydrophobic surface: 499.119	Hydrophilic surface: 174.475

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

MMs01890139
IBS-ZINC04729911