MMsINC Database Search


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MMsINC code: MMs00366115

Type: Neutral
Formula: C₂₁H₂₁NO₆

SMILES:

O(C(C(=O)c1ccccc1)C)C(=O)CCC(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C21H21NO6/c1-14(20(25)15-6-4-3-5-7-15)28-19(24)13-12-18(23)22-17-10-8-16(9-11-17)21(26)27-2/h3-11,14H,12-13H2,1-2H3,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5286 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -4.56717	SlogP: 3.0065	Reactive groups: 1

Topological Properties
Globularity: 0.017823	Sterimol/B1: 2.4516	Sterimol/B2: 3.29154	Sterimol/B3: 4.82009
Sterimol/B4: 5.74909	Sterimol/L: 23.5258

Surface and Volume Properties
Accessible surface: 703.316	Positive charged surface: 433.569	Negative charged surface: 269.747	Volume: 360.875
Hydrophobic surface: 530.703	Hydrophilic surface: 172.613

Pharmacophoric Properties
Hydrogen bond donors: 1	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.