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MMsINC code: MMs03539970

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

Oc1c2c(cc(c1)CN1CCCCC1)C(=O)c1c(C2=O)c(O)ccc1

InChI:

InChI=1/C20H19NO4/c22-15-6-4-5-13-17(15)20(25)18-14(19(13)24)9-12(10-16(18)23)11-21-7-2-1-3-8-21/h4-6,9-10,22-23H,1-3,7-8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4584 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -3.7867	SlogP: 3.1255	Reactive groups: 0

Topological Properties
Globularity: 0.072952	Sterimol/B1: 2.40312	Sterimol/B2: 3.50713	Sterimol/B3: 3.82262
Sterimol/B4: 7.38453	Sterimol/L: 16.3923

Surface and Volume Properties
Accessible surface: 564.567	Positive charged surface: 388.576	Negative charged surface: 175.991	Volume: 314
Hydrophobic surface: 409.138	Hydrophilic surface: 155.429

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03539971
PUBCHEM-ZINC06093800