MMsINC Database Search


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MMsINC code: MMs02507727

Type: Neutral
Formula: C₂₀H₂₁NO₅

SMILES:

O(C)c1cc/2c(cc1OC)C=Cc1cc(OC)c(OC)cc1C\C\2=N\O

InChI:

InChI=1/C20H21NO5/c1-23-17-8-12-5-6-13-9-18(24-2)20(26-4)11-15(13)16(21-22)7-14(12)10-19(17)25-3/h5-6,8-11,22H,7H2,1-4H3/b6-5-,21-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.063 kcal/mol

Physical Properties
Molecular Weight: 355.39 g/mol	logS: -4.13768	SlogP: 3.62577	Reactive groups: 0

Topological Properties
Globularity: 0.115846	Sterimol/B1: 2.18367	Sterimol/B2: 2.19958	Sterimol/B3: 6.70364
Sterimol/B4: 7.5251	Sterimol/L: 14.7371

Surface and Volume Properties
Accessible surface: 621.318	Positive charged surface: 505.855	Negative charged surface: 115.463	Volume: 337
Hydrophobic surface: 518.86	Hydrophilic surface: 102.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.