MMsINC Database Search


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MMsINC code: MMs01795744

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)NCCC)C1=O

InChI:

InChI=1/C19H21NO4/c1-4-7-20-18(21)6-5-13-12(3)15-8-14-11(2)10-23-16(14)9-17(15)24-19(13)22/h8-10H,4-7H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0271 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -5.18218	SlogP: 3.74012	Reactive groups: 0

Topological Properties
Globularity: 0.0380692	Sterimol/B1: 2.6282	Sterimol/B2: 3.51889	Sterimol/B3: 4.30482
Sterimol/B4: 5.95208	Sterimol/L: 19.6621

Surface and Volume Properties
Accessible surface: 598.345	Positive charged surface: 369.923	Negative charged surface: 222.817	Volume: 316.5
Hydrophobic surface: 461.182	Hydrophilic surface: 137.163

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.