MMsINC Database Search


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MMsINC code: MMs01073437

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O1c2cc(ccc2OC1)\C=C\C(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C18H17NO5/c1-21-13-5-7-15(22-2)14(10-13)19-18(20)8-4-12-3-6-16-17(9-12)24-11-23-16/h3-10H,11H2,1-2H3,(H,19,20)/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.322 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.91655	SlogP: 3.0844	Reactive groups: 0

Topological Properties
Globularity: 0.0104975	Sterimol/B1: 2.32624	Sterimol/B2: 2.56454	Sterimol/B3: 2.94338
Sterimol/B4: 9.08555	Sterimol/L: 18.4206

Surface and Volume Properties
Accessible surface: 592.976	Positive charged surface: 413.231	Negative charged surface: 179.745	Volume: 306.125
Hydrophobic surface: 477.865	Hydrophilic surface: 115.111

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.