MMsINC Database Search


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MMsINC code: MMs01432688

Type: Neutral
Formula: C₂₁H₂₁NO₆

SMILES:

O(C)c1ccccc1\C=C\C(OCC(=O)Nc1ccccc1C(OCC)=O)=O

InChI:

InChI=1/C21H21NO6/c1-3-27-21(25)16-9-5-6-10-17(16)22-19(23)14-28-20(24)13-12-15-8-4-7-11-18(15)26-2/h4-13H,3,14H2,1-2H3,(H,22,23)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.82 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -5.02818	SlogP: 3.067	Reactive groups: 0

Topological Properties
Globularity: 0.0201772	Sterimol/B1: 2.45212	Sterimol/B2: 2.56397	Sterimol/B3: 4.31075
Sterimol/B4: 8.92916	Sterimol/L: 20.7993

Surface and Volume Properties
Accessible surface: 707.42	Positive charged surface: 452.942	Negative charged surface: 254.478	Volume: 360.25
Hydrophobic surface: 571.714	Hydrophilic surface: 135.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.