MMsINC Database Search


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MMsINC code: MMs00582811

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

o1c2c(cc(cc2)CCNC(=O)c2c(OC)cccc2OC)c2c1cccc2

InChI:

InChI=1/C23H21NO4/c1-26-20-8-5-9-21(27-2)22(20)23(25)24-13-12-15-10-11-19-17(14-15)16-6-3-4-7-18(16)28-19/h3-11,14H,12-13H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.355 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.75315	SlogP: 4.57567	Reactive groups: 0

Topological Properties
Globularity: 0.0189446	Sterimol/B1: 2.19704	Sterimol/B2: 3.26214	Sterimol/B3: 3.64221
Sterimol/B4: 9.44706	Sterimol/L: 19.5461

Surface and Volume Properties
Accessible surface: 688.341	Positive charged surface: 454.25	Negative charged surface: 221.611	Volume: 363.125
Hydrophobic surface: 623.41	Hydrophilic surface: 64.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.