MMsINC Database Search


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MMsINC code: MMs00218044

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

OC1(c2c(N(CC(OCC)=O)C1=O)cccc2)C(C(=O)c1ccccc1)C

InChI:

InChI=1/C21H21NO5/c1-3-27-18(23)13-22-17-12-8-7-11-16(17)21(26,20(22)25)14(2)19(24)15-9-5-4-6-10-15/h4-12,14,26H,3,13H2,1-2H3/t14-,21+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.87 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.31916	SlogP: 2.6144	Reactive groups: 1

Topological Properties
Globularity: 0.0957988	Sterimol/B1: 2.63527	Sterimol/B2: 3.99476	Sterimol/B3: 4.26627
Sterimol/B4: 9.44698	Sterimol/L: 16.9805

Surface and Volume Properties
Accessible surface: 621.966	Positive charged surface: 371.206	Negative charged surface: 250.76	Volume: 348.375
Hydrophobic surface: 476.243	Hydrophilic surface: 145.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.