MMsINC Database Search


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MMsINC code: MMs01933375

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(OC(C(=O)NCCCO)C)c2C

InChI:

InChI=1/C20H21NO5/c1-12-17(25-13(2)19(23)21-10-5-11-22)9-8-15-14-6-3-4-7-16(14)20(24)26-18(12)15/h3-4,6-9,13,22H,5,10-11H2,1-2H3,(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.037 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -5.40142	SlogP: 2.46052	Reactive groups: 0

Topological Properties
Globularity: 0.0353594	Sterimol/B1: 2.02703	Sterimol/B2: 3.75466	Sterimol/B3: 3.76458
Sterimol/B4: 7.717	Sterimol/L: 20.7241

Surface and Volume Properties
Accessible surface: 626.322	Positive charged surface: 394.05	Negative charged surface: 222.773	Volume: 333.875
Hydrophobic surface: 455.425	Hydrophilic surface: 170.897

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.