MMsINC Database Search


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MMsINC code: MMs00647315

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

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

InChI:

InChI=1/C21H21NO5/c1-14(2)15-7-9-16(10-8-15)27-13-19(23)26-12-11-22-20(24)17-5-3-4-6-18(17)21(22)25/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)=72.4279 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -5.69198	SlogP: 3.0282	Reactive groups: 1

Topological Properties
Globularity: 0.0483208	Sterimol/B1: 3.0391	Sterimol/B2: 3.86822	Sterimol/B3: 4.392
Sterimol/B4: 7.5401	Sterimol/L: 18.0016

Surface and Volume Properties
Accessible surface: 661.837	Positive charged surface: 409.615	Negative charged surface: 252.222	Volume: 351.75
Hydrophobic surface: 504.794	Hydrophilic surface: 157.043

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.