MMsINC Database Search


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MMsINC code: MMs02445276

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

O(C)C1=CC=C2C(=CC1=O)C(NC(=O)C)CCc1c2c(OC)c(O)c(O)c1

InChI:

InChI=1/C20H21NO6/c1-10(22)21-14-6-4-11-8-16(24)19(25)20(27-3)18(11)12-5-7-17(26-2)15(23)9-13(12)14/h5,7-9,14,24-25H,4,6H2,1-3H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.082 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -3.35373	SlogP: 1.98007	Reactive groups: 1

Topological Properties
Globularity: 0.317789	Sterimol/B1: 2.33015	Sterimol/B2: 2.91671	Sterimol/B3: 6.52722
Sterimol/B4: 9.27491	Sterimol/L: 14.553

Surface and Volume Properties
Accessible surface: 579.719	Positive charged surface: 407.717	Negative charged surface: 172.002	Volume: 337.625
Hydrophobic surface: 398.286	Hydrophilic surface: 181.433

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.