MMsINC Database Search


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MMsINC code: MMs02893601

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(C)c1cc(ccc1OC)-c1nc2c(cccc2CC)c(c1)C(O)=O

InChI:

InChI=1/C20H19NO4/c1-4-12-6-5-7-14-15(20(22)23)11-16(21-19(12)14)13-8-9-17(24-2)18(10-13)25-3/h5-11H,4H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.559 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.11445	SlogP: 4.17957	Reactive groups: 0

Topological Properties
Globularity: 0.0270236	Sterimol/B1: 2.05638	Sterimol/B2: 2.62541	Sterimol/B3: 4.02268
Sterimol/B4: 10.0493	Sterimol/L: 16.3683

Surface and Volume Properties
Accessible surface: 566.764	Positive charged surface: 380.529	Negative charged surface: 176.263	Volume: 322.75
Hydrophobic surface: 430.029	Hydrophilic surface: 136.735

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02893602
PUBCHEM-ZINC02525990