MMsINC Database Search


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MMsINC code: MMs00697440

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O1c2c(C=C(C(=O)Nc3ccc(cc3)C(OCCCC)=O)C1=O)cccc2

InChI:

InChI=1/C21H19NO5/c1-2-3-12-26-20(24)14-8-10-16(11-9-14)22-19(23)17-13-15-6-4-5-7-18(15)27-21(17)25/h4-11,13H,2-3,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9113 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -6.20295	SlogP: 3.5846	Reactive groups: 0

Topological Properties
Globularity: 0.0115047	Sterimol/B1: 2.23748	Sterimol/B2: 2.5289	Sterimol/B3: 3.11489
Sterimol/B4: 7.11799	Sterimol/L: 22.6787

Surface and Volume Properties
Accessible surface: 647.909	Positive charged surface: 390.566	Negative charged surface: 257.344	Volume: 343.875
Hydrophobic surface: 499.193	Hydrophilic surface: 148.716

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: no related molecules available.