MMsINC Database Search


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MMsINC code: MMs00991285

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

o1cccc1-c1n(Cc2cc(ccc2C)C)c(cc1)C(OC)=O

InChI:

InChI=1/C19H19NO3/c1-13-6-7-14(2)15(11-13)12-20-16(18-5-4-10-23-18)8-9-17(20)19(21)22-3/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5259 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.93513	SlogP: 4.46624	Reactive groups: 0

Topological Properties
Globularity: 0.14687	Sterimol/B1: 2.47071	Sterimol/B2: 3.31998	Sterimol/B3: 4.40886
Sterimol/B4: 7.59269	Sterimol/L: 13.1108

Surface and Volume Properties
Accessible surface: 519.021	Positive charged surface: 311.179	Negative charged surface: 207.842	Volume: 302.875
Hydrophobic surface: 466.117	Hydrophilic surface: 52.904

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.