MMsINC Database Search


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MMsINC code: MMs01459206

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(CCCC)c1ccc(cc1)C(OCCN1C(=O)c2c(cccc2)C1=O)=O

InChI:

InChI=1/C21H21NO5/c1-2-3-13-26-16-10-8-15(9-11-16)21(25)27-14-12-22-19(23)17-6-4-5-7-18(17)20(22)24/h4-11H,2-3,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7785 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -5.20538	SlogP: 3.3185	Reactive groups: 0

Topological Properties
Globularity: 0.0481778	Sterimol/B1: 3.61127	Sterimol/B2: 3.80799	Sterimol/B3: 4.59878
Sterimol/B4: 7.41802	Sterimol/L: 18.0935

Surface and Volume Properties
Accessible surface: 658.359	Positive charged surface: 417.036	Negative charged surface: 241.323	Volume: 350.5
Hydrophobic surface: 530.256	Hydrophilic surface: 128.103

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.