MMsINC Database Search


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MMsINC code: MMs01891651

Type: Neutral
Formula: C₂₃H₁₉NO₄

SMILES:

o1cccc1\C=C(\C(=O)c1ccc(OC(C)C)cc1)/c1oc2c(n1)cccc2

InChI:

InChI=1/C23H19NO4/c1-15(2)27-17-11-9-16(10-12-17)22(25)19(14-18-6-5-13-26-18)23-24-20-7-3-4-8-21(20)28-23/h3-15H,1-2H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4928 kcal/mol

Physical Properties
Molecular Weight: 373.408 g/mol	logS: -6.6592	SlogP: 5.6315	Reactive groups: 1

Topological Properties
Globularity: 0.128156	Sterimol/B1: 3.99114	Sterimol/B2: 4.29288	Sterimol/B3: 5.83219
Sterimol/B4: 9.53119	Sterimol/L: 14.603

Surface and Volume Properties
Accessible surface: 669.996	Positive charged surface: 377.746	Negative charged surface: 292.251	Volume: 357.625
Hydrophobic surface: 563.994	Hydrophilic surface: 106.002

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.