MMsINC Database Search


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MMsINC code: MMs02604647

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O1c2c(cc(cc2)C)C(=O)c2cc(C(OCCCC)=O)c(nc12)C

InChI:

InChI=1/C19H19NO4/c1-4-5-8-23-19(22)13-10-15-17(21)14-9-11(2)6-7-16(14)24-18(15)20-12(13)3/h6-7,9-10H,4-5,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5328 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -5.273	SlogP: 3.99204	Reactive groups: 0

Topological Properties
Globularity: 0.0123624	Sterimol/B1: 2.33027	Sterimol/B2: 2.67548	Sterimol/B3: 2.7033
Sterimol/B4: 8.77205	Sterimol/L: 18.8002

Surface and Volume Properties
Accessible surface: 591.397	Positive charged surface: 390.716	Negative charged surface: 200.682	Volume: 312.5
Hydrophobic surface: 480.884	Hydrophilic surface: 110.513

Pharmacophoric Properties
Hydrogen bond donors: 0	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.