MMsINC Database Search


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MMsINC code: MMs02849542

Type: Ionized
Formula: C₂₀H₂₂NO₅+

SMILES:

o1cc(c2c1ccc(O)c2C[NH+](C)C)C(=O)c1ccc(OC)cc1OC

InChI:

InChI=1/C20H21NO5/c1-21(2)10-14-16(22)7-8-17-19(14)15(11-26-17)20(23)13-6-5-12(24-3)9-18(13)25-4/h5-9,11,22H,10H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7458 kcal/mol

Physical Properties
Molecular Weight: 356.398 g/mol	logS: -4.48889	SlogP: 2.2975	Reactive groups: 0

Topological Properties
Globularity: 0.170458	Sterimol/B1: 2.03443	Sterimol/B2: 3.79477	Sterimol/B3: 5.65674
Sterimol/B4: 9.23074	Sterimol/L: 16.6899

Surface and Volume Properties
Accessible surface: 608.008	Positive charged surface: 467.386	Negative charged surface: 138.027	Volume: 343.875
Hydrophobic surface: 498.728	Hydrophilic surface: 109.28

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02849541
PUBCHEM-ZINC02011503