MMsINC Database Search


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MMsINC code: MMs01939889

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

o1cccc1\C=C/1\Oc2c(ccc(O)c2CN2CCC(CC2)C)C\1=O

InChI:

InChI=1/C20H21NO4/c1-13-6-8-21(9-7-13)12-16-17(22)5-4-15-19(23)18(25-20(15)16)11-14-3-2-10-24-14/h2-5,10-11,13,22H,6-9,12H2,1H3/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5752 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -5.07893	SlogP: 4.0997	Reactive groups: 1

Topological Properties
Globularity: 0.123174	Sterimol/B1: 2.28053	Sterimol/B2: 3.64337	Sterimol/B3: 5.24123
Sterimol/B4: 8.77503	Sterimol/L: 14.469

Surface and Volume Properties
Accessible surface: 585.822	Positive charged surface: 387.57	Negative charged surface: 198.252	Volume: 325.25
Hydrophobic surface: 475.326	Hydrophilic surface: 110.496

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01939890
IBS-ZINC05340219