MMsINC Database Search


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MMsINC code: MMs01879906

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O1c2c(ccc(O)c2)C(C)=C(CC(=O)NCC(O)c2ccccc2)C1=O

InChI:

InChI=1/C20H19NO5/c1-12-15-8-7-14(22)9-18(15)26-20(25)16(12)10-19(24)21-11-17(23)13-5-3-2-4-6-13/h2-9,17,22-23H,10-11H2,1H3,(H,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7586 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.36889	SlogP: 2.4201	Reactive groups: 0

Topological Properties
Globularity: 0.0711846	Sterimol/B1: 2.12429	Sterimol/B2: 3.39587	Sterimol/B3: 4.69161
Sterimol/B4: 6.41199	Sterimol/L: 19.3081

Surface and Volume Properties
Accessible surface: 617.563	Positive charged surface: 353.419	Negative charged surface: 264.144	Volume: 329.5
Hydrophobic surface: 435.544	Hydrophilic surface: 182.019

Pharmacophoric Properties
Hydrogen bond donors: 3	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.