MMsINC Database Search


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MMsINC code: MMs02254452

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(C(=O)C(C(OCC)=O)C1c2c(cccc2)C(=NO)c2c1cccc2)CC

InChI:

InChI=1/C21H21NO5/c1-3-26-20(23)18(21(24)27-4-2)17-13-9-5-7-11-15(13)19(22-25)16-12-8-6-10-14(16)17/h5-12,17-18,25H,3-4H2,1-2H3/b22-19-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.516 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.53214	SlogP: 3.1009	Reactive groups: 0

Topological Properties
Globularity: 0.370423	Sterimol/B1: 3.71859	Sterimol/B2: 3.83039	Sterimol/B3: 6.06332
Sterimol/B4: 6.74538	Sterimol/L: 14.6445

Surface and Volume Properties
Accessible surface: 587.653	Positive charged surface: 382.474	Negative charged surface: 205.179	Volume: 344.5
Hydrophobic surface: 452.809	Hydrophilic surface: 134.844

Pharmacophoric Properties
Hydrogen bond donors: 1	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.