MMsINC Database Search


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MMsINC code: MMs01510000

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

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

InChI:

InChI=1/C21H21NO5/c1-14(2)13-27-16-9-7-15(8-10-16)21(25)26-12-11-22-19(23)17-5-3-4-6-18(17)20(22)24/h3-10,14H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6025 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.89193	SlogP: 3.1744	Reactive groups: 0

Topological Properties
Globularity: 0.0623595	Sterimol/B1: 2.18155	Sterimol/B2: 5.00579	Sterimol/B3: 5.22259
Sterimol/B4: 6.65869	Sterimol/L: 16.9747

Surface and Volume Properties
Accessible surface: 648.84	Positive charged surface: 402.831	Negative charged surface: 246.009	Volume: 351
Hydrophobic surface: 504.053	Hydrophilic surface: 144.787

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.