MMsINC Database Search


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MMsINC code: MMs01865254

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(C(=O)C(C(c1ccccc1)c1c2c([nH]c1)cccc2)C(OC)=O)CC

InChI:

InChI=1/C21H21NO4/c1-3-26-21(24)19(20(23)25-2)18(14-9-5-4-6-10-14)16-13-22-17-12-8-7-11-15(16)17/h4-13,18-19,22H,3H2,1-2H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9036 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -4.2523	SlogP: 3.6521	Reactive groups: 0

Topological Properties
Globularity: 0.171917	Sterimol/B1: 3.4106	Sterimol/B2: 3.92788	Sterimol/B3: 4.48542
Sterimol/B4: 9.13695	Sterimol/L: 15.7341

Surface and Volume Properties
Accessible surface: 602.607	Positive charged surface: 398.205	Negative charged surface: 201.42	Volume: 340.375
Hydrophobic surface: 500.177	Hydrophilic surface: 102.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.