MMsINC Database Search


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MMsINC code: MMs00863255

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O1CCCC1CN1C(=O)c2c(ccc(Oc3ccccc3OC)c2)C1=O

InChI:

InChI=1/C20H19NO5/c1-24-17-6-2-3-7-18(17)26-13-8-9-15-16(11-13)20(23)21(19(15)22)12-14-5-4-10-25-14/h2-3,6-9,11,14H,4-5,10,12H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6864 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.46284	SlogP: 3.2625	Reactive groups: 0

Topological Properties
Globularity: 0.0613134	Sterimol/B1: 2.96207	Sterimol/B2: 3.17169	Sterimol/B3: 5.37461
Sterimol/B4: 5.69746	Sterimol/L: 18.3107

Surface and Volume Properties
Accessible surface: 617.169	Positive charged surface: 427.236	Negative charged surface: 189.933	Volume: 329.375
Hydrophobic surface: 530.66	Hydrophilic surface: 86.509

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.