MMsINC Database Search


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MMsINC code: MMs01118980

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(C)c1cc(ccc1)C(=O)COC(=O)C1CC(=O)N(C1)Cc1ccccc1

InChI:

InChI=1/C21H21NO5/c1-26-18-9-5-8-16(10-18)19(23)14-27-21(25)17-11-20(24)22(13-17)12-15-6-3-2-4-7-15/h2-10,17H,11-14H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1753 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -3.77006	SlogP: 2.7362	Reactive groups: 0

Topological Properties
Globularity: 0.0319328	Sterimol/B1: 3.36115	Sterimol/B2: 3.37179	Sterimol/B3: 4.16032
Sterimol/B4: 4.82709	Sterimol/L: 22.3469

Surface and Volume Properties
Accessible surface: 658.745	Positive charged surface: 420.232	Negative charged surface: 238.513	Volume: 349.125
Hydrophobic surface: 540.08	Hydrophilic surface: 118.665

Pharmacophoric Properties
Hydrogen bond donors: 0	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.