MMsINC Database Search


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MMsINC code: MMs01782107

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(O)c2CNC(CC(C)C)C(O)=O

InChI:

InChI=1/C20H21NO5/c1-11(2)9-16(19(23)24)21-10-15-17(22)8-7-13-12-5-3-4-6-14(12)20(25)26-18(13)15/h3-8,11,16,21-22H,9-10H2,1-2H3,(H,23,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.56 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -5.62537	SlogP: 3.4471	Reactive groups: 0

Topological Properties
Globularity: 0.0598465	Sterimol/B1: 2.16807	Sterimol/B2: 2.99952	Sterimol/B3: 4.91451
Sterimol/B4: 8.03516	Sterimol/L: 15.5083

Surface and Volume Properties
Accessible surface: 587.007	Positive charged surface: 349.692	Negative charged surface: 225.923	Volume: 335.75
Hydrophobic surface: 379.08	Hydrophilic surface: 207.927

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.