MMsINC Database Search


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MMsINC code: MMs01602181

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O1C(Cc2c(cccc2)C1=O)C(=O)Nc1ccc(OC)cc1OC

InChI:

InChI=1/C18H17NO5/c1-22-12-7-8-14(15(10-12)23-2)19-17(20)16-9-11-5-3-4-6-13(11)18(21)24-16/h3-8,10,16H,9H2,1-2H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.775 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -4.04767	SlogP: 2.42397	Reactive groups: 0

Topological Properties
Globularity: 0.0151842	Sterimol/B1: 2.52107	Sterimol/B2: 3.29962	Sterimol/B3: 3.34201
Sterimol/B4: 7.52145	Sterimol/L: 18.3339

Surface and Volume Properties
Accessible surface: 570.826	Positive charged surface: 381.819	Negative charged surface: 189.006	Volume: 300.5
Hydrophobic surface: 461.736	Hydrophilic surface: 109.09

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.