MMsINC Database Search


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MMsINC code: MMs01879990

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O1c2c(C(C)=C(CC(=O)NC(C)c3ccccc3)C1=O)c(O)cc(c2)C

InChI:

InChI=1/C21H21NO4/c1-12-9-17(23)20-13(2)16(21(25)26-18(20)10-12)11-19(24)22-14(3)15-7-5-4-6-8-15/h4-10,14,23H,11H2,1-3H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4584 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -5.37256	SlogP: 3.75612	Reactive groups: 0

Topological Properties
Globularity: 0.0606616	Sterimol/B1: 3.04268	Sterimol/B2: 4.45963	Sterimol/B3: 4.51258
Sterimol/B4: 4.67226	Sterimol/L: 18.9884

Surface and Volume Properties
Accessible surface: 619.03	Positive charged surface: 368.471	Negative charged surface: 250.559	Volume: 338
Hydrophobic surface: 487.183	Hydrophilic surface: 131.847

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.