MMsINC Database Search


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MMsINC code: MMs00504963

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O1C(Nc2cc(C)c(cc2)C)c2c(c(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C18H19NO4/c1-10-5-6-12(9-11(10)2)19-17-13-7-8-14(21-3)16(22-4)15(13)18(20)23-17/h5-9,17,19H,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2567 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.40914	SlogP: 3.69724	Reactive groups: 0

Topological Properties
Globularity: 0.0493119	Sterimol/B1: 2.4898	Sterimol/B2: 4.49673	Sterimol/B3: 4.56807
Sterimol/B4: 5.07106	Sterimol/L: 16.6185

Surface and Volume Properties
Accessible surface: 563.557	Positive charged surface: 386.383	Negative charged surface: 177.173	Volume: 301
Hydrophobic surface: 476.224	Hydrophilic surface: 87.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.