MMsINC Database Search


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MMsINC code: MMs01622399

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(CC(=O)NC(c1ccccc1)c1ccccc1)C(=O)\C=C\C(OCC)=O

InChI:

InChI=1/C21H21NO5/c1-2-26-19(24)13-14-20(25)27-15-18(23)22-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14,21H,2,15H2,1H3,(H,22,23)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0339 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.94828	SlogP: 2.6502	Reactive groups: 0

Topological Properties
Globularity: 0.0451518	Sterimol/B1: 3.83844	Sterimol/B2: 4.20611	Sterimol/B3: 4.66682
Sterimol/B4: 6.56162	Sterimol/L: 21.2666

Surface and Volume Properties
Accessible surface: 686.025	Positive charged surface: 396.521	Negative charged surface: 289.504	Volume: 358.125
Hydrophobic surface: 541.273	Hydrophilic surface: 144.752

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.