MMsINC Database Search


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MMsINC code: MMs01584431

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1ccccc1C(OCC(=O)Nc1ccc(cc1)C(C)C)=O

InChI:

InChI=1/C18H19NO4/c1-12(2)13-7-9-14(10-8-13)19-17(21)11-23-18(22)15-5-3-4-6-16(15)20/h3-10,12,20H,11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9648 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.90545	SlogP: 3.3111	Reactive groups: 0

Topological Properties
Globularity: 0.0222782	Sterimol/B1: 2.48982	Sterimol/B2: 3.9445	Sterimol/B3: 4.14974
Sterimol/B4: 4.81983	Sterimol/L: 19.3079

Surface and Volume Properties
Accessible surface: 590.048	Positive charged surface: 372.462	Negative charged surface: 217.586	Volume: 303.625
Hydrophobic surface: 430.87	Hydrophilic surface: 159.178

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.