MMsINC Database Search


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MMsINC code: MMs01248187

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O1c2c(ccc(OCC(=O)NCCc3ccc(OC)cc3)c2)C(=CC1=O)C

InChI:

InChI=1/C21H21NO5/c1-14-11-21(24)27-19-12-17(7-8-18(14)19)26-13-20(23)22-10-9-15-3-5-16(25-2)6-4-15/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.73 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -5.2041	SlogP: 2.75517	Reactive groups: 0

Topological Properties
Globularity: 0.0203152	Sterimol/B1: 2.10837	Sterimol/B2: 3.04791	Sterimol/B3: 4.33603
Sterimol/B4: 6.42424	Sterimol/L: 23.0186

Surface and Volume Properties
Accessible surface: 670.2	Positive charged surface: 422.84	Negative charged surface: 247.36	Volume: 348.625
Hydrophobic surface: 530.26	Hydrophilic surface: 139.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.