MMsINC Database Search


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MMsINC code: MMs01904112

Type: Neutral
Formula: C₂₄H₂₁NO₆

SMILES:

O1c2c(cccc2)C(=O)CC1c1cc(COc2cc(C)c([N+](=O)[O-])cc2)c(OC)cc
1

InChI:

InChI=1/C24H21NO6/c1-15-11-18(8-9-20(15)25(27)28)30-14-17-12-16(7-10-22(17)29-2)24-13-21(26)19-5-3-4-6-23(19)31-24/h3-12,24H,13-14H2,1-2H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.683 kcal/mol

Physical Properties
Molecular Weight: 419.433 g/mol	logS: -6.35819	SlogP: 5.55922	Reactive groups: 0

Topological Properties
Globularity: 0.044803	Sterimol/B1: 2.03856	Sterimol/B2: 3.89355	Sterimol/B3: 4.37125
Sterimol/B4: 11.1828	Sterimol/L: 19.6516

Surface and Volume Properties
Accessible surface: 696.623	Positive charged surface: 401.554	Negative charged surface: 295.07	Volume: 382.875
Hydrophobic surface: 570.415	Hydrophilic surface: 126.208

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.