MMsINC Database Search


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MMsINC code: MMs02231723

Type: Neutral
Formula: C₂₂H₂₇NO₅

SMILES:

O(C)C1=CC2=C(c3c(cc(OC)c(OC)c3OC)CCC2N(C)C)C=CC1=O

InChI:

InChI=1/C22H27NO5/c1-23(2)16-9-7-13-11-19(26-4)21(27-5)22(28-6)20(13)14-8-10-17(24)18(25-3)12-15(14)16/h8,10-12,16H,7,9H2,1-6H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=209.075 kcal/mol

Physical Properties
Molecular Weight: 385.46 g/mol	logS: -3.89635	SlogP: 3.01157	Reactive groups: 1

Topological Properties
Globularity: 0.222427	Sterimol/B1: 2.15641	Sterimol/B2: 4.44653	Sterimol/B3: 6.09999
Sterimol/B4: 6.17835	Sterimol/L: 15.657

Surface and Volume Properties
Accessible surface: 606.209	Positive charged surface: 501.489	Negative charged surface: 104.72	Volume: 371.25
Hydrophobic surface: 533.119	Hydrophilic surface: 73.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02231724
NCID-ZINC01571734