MMsINC Database Search


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MMsINC code: MMs00946581

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O1c2c(ccc(OC)c2OC)C(C)=C(CC(=O)NCc2ccc(cc2)C)C1=O

InChI:

InChI=1/C22H23NO5/c1-13-5-7-15(8-6-13)12-23-19(24)11-17-14(2)16-9-10-18(26-3)21(27-4)20(16)28-22(17)25/h5-10H,11-12H2,1-4H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.608 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -5.50806	SlogP: 3.67762	Reactive groups: 0

Topological Properties
Globularity: 0.0256559	Sterimol/B1: 3.10273	Sterimol/B2: 3.67202	Sterimol/B3: 4.02007
Sterimol/B4: 5.39253	Sterimol/L: 21.5337

Surface and Volume Properties
Accessible surface: 670.717	Positive charged surface: 465.847	Negative charged surface: 204.869	Volume: 365.75
Hydrophobic surface: 567.29	Hydrophilic surface: 103.427

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