MMsINC Database Search


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MMsINC code: MMs03467338

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(CC)c1cc(ccc1)\C=C/C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C20H21NO4/c1-2-24-18-10-6-9-16(13-18)11-12-20(23)25-15-19(22)21-14-17-7-4-3-5-8-17/h3-13H,2,14-15H2,1H3,(H,21,22)/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.54 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.59049	SlogP: 3.2245	Reactive groups: 0

Topological Properties
Globularity: 0.0520369	Sterimol/B1: 2.42222	Sterimol/B2: 2.56298	Sterimol/B3: 4.76526
Sterimol/B4: 9.85663	Sterimol/L: 17.2484

Surface and Volume Properties
Accessible surface: 661.781	Positive charged surface: 417.399	Negative charged surface: 244.382	Volume: 334.625
Hydrophobic surface: 552.238	Hydrophilic surface: 109.543

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.