MMsINC Database Search


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MMsINC code: MMs00096518

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O1c2c(C=C(C(=O)N(CC)c3ccccc3)C1=O)cccc2CC=C

InChI:

InChI=1/C21H19NO3/c1-3-9-15-10-8-11-16-14-18(21(24)25-19(15)16)20(23)22(4-2)17-12-6-5-7-13-17/h3,5-8,10-14H,1,4,9H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.284 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -6.1564	SlogP: 3.77057	Reactive groups: 0

Topological Properties
Globularity: 0.0780597	Sterimol/B1: 2.40095	Sterimol/B2: 3.26771	Sterimol/B3: 4.70235
Sterimol/B4: 7.48637	Sterimol/L: 16.2271

Surface and Volume Properties
Accessible surface: 576.794	Positive charged surface: 333.548	Negative charged surface: 243.246	Volume: 324
Hydrophobic surface: 468.527	Hydrophilic surface: 108.267

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.