MMsINC Database Search


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MMsINC code: MMs03249997

Type: Ionized
Formula: C₂₁H₂₁NO₅

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/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.835 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -5.00406	SlogP: 2.2265	Reactive groups: 0

Topological Properties
Globularity: 0.0663211	Sterimol/B1: 2.60435	Sterimol/B2: 2.92552	Sterimol/B3: 5.41555
Sterimol/B4: 9.00797	Sterimol/L: 18.2073

Surface and Volume Properties
Accessible surface: 633.282	Positive charged surface: 451.477	Negative charged surface: 170.961	Volume: 354.875
Hydrophobic surface: 516.638	Hydrophilic surface: 116.644

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03249996
PUBCHEM-ZINC05370602