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MMsINC code: MMs02352948

Type: Ionized
Formula: C₂₀H₂₄NO₄+

SMILES:

O(C)c1cc2C3[NH+](C(Cc2cc1OC)c1cc(O)c(OC)cc1C3)C

InChI:

InChI=1/C20H23NO4/c1-21-15-6-12-8-19(24-3)20(25-4)10-14(12)16(21)5-11-7-18(23-2)17(22)9-13(11)15/h7-10,15-16,22H,5-6H2,1-4H3/p+1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6645 kcal/mol

Physical Properties
Molecular Weight: 342.415 g/mol	logS: -3.15677	SlogP: 2.01824	Reactive groups: 0

Topological Properties
Globularity: 0.328483	Sterimol/B1: 2.43479	Sterimol/B2: 2.56422	Sterimol/B3: 7.10456
Sterimol/B4: 8.16292	Sterimol/L: 13.9406

Surface and Volume Properties
Accessible surface: 593.338	Positive charged surface: 501.088	Negative charged surface: 92.2497	Volume: 335.5
Hydrophobic surface: 501.169	Hydrophilic surface: 92.169

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02352947
NCID-ZINC01729818