MMsINC Database Search


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MMsINC code: MMs03494492

Type: Neutral
Formula: C₂₁H₂₀NO₅+

SMILES:

O1c2c(OC1)cc1CC[n+]3c(-c1c2)c(OC)c1c(c3)c(OC)c(OC)cc1

InChI:

InChI=1/C21H20NO5/c1-23-16-5-4-13-15(20(16)24-2)10-22-7-6-12-8-17-18(27-11-26-17)9-14(12)19(22)21(13)25-3/h4-5,8-10H,6-7,11H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.197 kcal/mol

Physical Properties
Molecular Weight: 366.393 g/mol	logS: -4.55953	SlogP: 3.37127	Reactive groups: 0

Topological Properties
Globularity: 0.0358889	Sterimol/B1: 2.71504	Sterimol/B2: 3.4351	Sterimol/B3: 3.7049
Sterimol/B4: 6.65948	Sterimol/L: 17.4806

Surface and Volume Properties
Accessible surface: 595.056	Positive charged surface: 473.112	Negative charged surface: 108.146	Volume: 336.5
Hydrophobic surface: 499.691	Hydrophilic surface: 95.365

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules: no related molecules available.