MMsINC Database Search


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MMsINC code: MMs00936869

Type: Neutral
Formula: C₂₁H₂₁NO₅

SMILES:

O1c2c(C(C)=C(CC(=O)NCc3ccccc3)C1=O)c(OC)cc(OC)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.238 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -5.03414	SlogP: 3.3692	Reactive groups: 0

Topological Properties
Globularity: 0.030601	Sterimol/B1: 2.7424	Sterimol/B2: 4.00475	Sterimol/B3: 4.17339
Sterimol/B4: 6.46674	Sterimol/L: 20.1101

Surface and Volume Properties
Accessible surface: 629.027	Positive charged surface: 436.221	Negative charged surface: 192.806	Volume: 349.25
Hydrophobic surface: 523.838	Hydrophilic surface: 105.189

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.