MMsINC Database Search


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MMsINC code: MMs03249996

Type: Neutral
Formula: C₂₁H₂₂NO₅+

SMILES:

O(C)c1cc2cc([n+](cc2cc1OC)C(C(O)=O)C)-c1ccc(OC)cc1

InChI:

InChI=1/C21H21NO5/c1-13(21(23)24)22-12-16-11-20(27-4)19(26-3)10-15(16)9-18(22)14-5-7-17(25-2)8-6-14/h5-13H,1-4H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.637 kcal/mol

Physical Properties
Molecular Weight: 368.409 g/mol	logS: -4.74361	SlogP: 3.5612	Reactive groups: 0

Topological Properties
Globularity: 0.0588043	Sterimol/B1: 2.38228	Sterimol/B2: 2.90898	Sterimol/B3: 5.73242
Sterimol/B4: 8.57305	Sterimol/L: 17.8368

Surface and Volume Properties
Accessible surface: 621.549	Positive charged surface: 451.179	Negative charged surface: 158.734	Volume: 348.625
Hydrophobic surface: 489.744	Hydrophilic surface: 131.805

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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

MMs03249997
PUBCHEM-ZINC05370602