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MMsINC code: MMs02275620

Type: Ionized
Formula: C₂₃H₃₂NO₅+

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\c1ccc(OC)c(O)c1C[NH+](CC)CC

InChI:

InChI=1/C23H31NO5/c1-7-24(8-2)15-18-17(11-12-19(26-3)22(18)25)10-9-16-13-20(27-4)23(29-6)21(14-16)28-5/h9-14,25H,7-8,15H2,1-6H3/p+1/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4983 kcal/mol

Physical Properties
Molecular Weight: 402.511 g/mol	logS: -4.60011	SlogP: 3.2881	Reactive groups: 0

Topological Properties
Globularity: 0.160846	Sterimol/B1: 2.36992	Sterimol/B2: 4.12547	Sterimol/B3: 7.56653
Sterimol/B4: 8.14814	Sterimol/L: 18.3846

Surface and Volume Properties
Accessible surface: 698.733	Positive charged surface: 586.888	Negative charged surface: 111.846	Volume: 416.25
Hydrophobic surface: 602.986	Hydrophilic surface: 95.747

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs02275619
NCID-ZINC01630379