MMsINC Database Search


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MMsINC code: MMs01455205

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)Nc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C18H19NO4/c1-11-7-8-14(9-13(11)3)19-16(20)10-23-18(22)15-6-4-5-12(2)17(15)21/h4-9,21H,10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6054 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.5094	SlogP: 3.11296	Reactive groups: 0

Topological Properties
Globularity: 0.0149778	Sterimol/B1: 2.90492	Sterimol/B2: 3.04425	Sterimol/B3: 3.54174
Sterimol/B4: 4.9824	Sterimol/L: 18.9498

Surface and Volume Properties
Accessible surface: 591.984	Positive charged surface: 366.975	Negative charged surface: 225.008	Volume: 304.125
Hydrophobic surface: 477.219	Hydrophilic surface: 114.765

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.