MMsINC Database Search


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MMsINC code: MMs00623216

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O1CCCC1CN1C(=O)c2c(ccc(Oc3ccc(cc3)C)c2)C1=O

InChI:

InChI=1/C20H19NO4/c1-13-4-6-14(7-5-13)25-15-8-9-17-18(11-15)20(23)21(19(17)22)12-16-3-2-10-24-16/h4-9,11,16H,2-3,10,12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8044 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -4.88638	SlogP: 3.56232	Reactive groups: 0

Topological Properties
Globularity: 0.0627748	Sterimol/B1: 2.10214	Sterimol/B2: 4.15017	Sterimol/B3: 4.23151
Sterimol/B4: 6.9566	Sterimol/L: 17.5204

Surface and Volume Properties
Accessible surface: 598.601	Positive charged surface: 386.238	Negative charged surface: 212.363	Volume: 321.375
Hydrophobic surface: 519.803	Hydrophilic surface: 78.798

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.