MMsINC Database Search


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MMsINC code: MMs02208514

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O1c2c(C=C(NC(=O)c3ccc(OCCCC)cc3)C1=O)cc(OC)cc2

InChI:

InChI=1/C21H21NO5/c1-3-4-11-26-16-7-5-14(6-8-16)20(23)22-18-13-15-12-17(25-2)9-10-19(15)27-21(18)24/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.603 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -5.92198	SlogP: 3.564	Reactive groups: 0

Topological Properties
Globularity: 0.0145167	Sterimol/B1: 2.71503	Sterimol/B2: 3.21241	Sterimol/B3: 3.58764
Sterimol/B4: 5.99706	Sterimol/L: 22.8893

Surface and Volume Properties
Accessible surface: 660.607	Positive charged surface: 423.727	Negative charged surface: 236.881	Volume: 350.375
Hydrophobic surface: 528.742	Hydrophilic surface: 131.865

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.