MMsINC Database Search


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MMsINC code: MMs00842219

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O1C(C)=C(C(=O)NCCc2cc(OC)c(OC)cc2)C(=CC1=O)C

InChI:

InChI=1/C18H21NO5/c1-11-9-16(20)24-12(2)17(11)18(21)19-8-7-13-5-6-14(22-3)15(10-13)23-4/h5-6,9-10H,7-8H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9633 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -3.995	SlogP: 2.13957	Reactive groups: 0

Topological Properties
Globularity: 0.0315376	Sterimol/B1: 3.02379	Sterimol/B2: 3.34058	Sterimol/B3: 3.78529
Sterimol/B4: 7.32776	Sterimol/L: 18.7627

Surface and Volume Properties
Accessible surface: 607.907	Positive charged surface: 407.694	Negative charged surface: 200.213	Volume: 316.75
Hydrophobic surface: 491.5	Hydrophilic surface: 116.407

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.