MMsINC Database Search


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MMsINC code: MMs00667446

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)n1cc(c2c1cccc2)C(OC)=O

InChI:

InChI=1/C21H21NO5/c1-4-26-18-11-10-14(12-19(18)27-5-2)20(23)22-13-16(21(24)25-3)15-8-6-7-9-17(15)22/h6-13H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.946 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.86091	SlogP: 3.9138	Reactive groups: 0

Topological Properties
Globularity: 0.189838	Sterimol/B1: 4.30794	Sterimol/B2: 5.04235	Sterimol/B3: 5.67837
Sterimol/B4: 6.34726	Sterimol/L: 17.8423

Surface and Volume Properties
Accessible surface: 650.461	Positive charged surface: 423.127	Negative charged surface: 224.023	Volume: 353
Hydrophobic surface: 508.421	Hydrophilic surface: 142.04

Pharmacophoric Properties
Hydrogen bond donors: 0	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.