MMsINC Database Search


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MMsINC code: MMs01710378

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

O1c2c(ccc(O)c2)C(=CC1=O)COC(=O)C(NC(=O)c1cc(ccc1)C)C

InChI:

InChI=1/C21H19NO6/c1-12-4-3-5-14(8-12)20(25)22-13(2)21(26)27-11-15-9-19(24)28-18-10-16(23)6-7-17(15)18/h3-10,13,23H,11H2,1-2H3,(H,22,25)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8589 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -5.56841	SlogP: 2.36472	Reactive groups: 0

Topological Properties
Globularity: 0.0177523	Sterimol/B1: 2.5363	Sterimol/B2: 4.66938	Sterimol/B3: 4.90603
Sterimol/B4: 5.38789	Sterimol/L: 21.1555

Surface and Volume Properties
Accessible surface: 654.284	Positive charged surface: 361.536	Negative charged surface: 292.749	Volume: 349.375
Hydrophobic surface: 447.075	Hydrophilic surface: 207.209

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.