MMsINC Database Search


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MMsINC code: MMs02180759

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C(CCC3)C(OC)=O

InChI:

InChI=1/C15H17NO3/c1-18-9-6-7-13-12(8-9)10-4-3-5-11(14(10)16-13)15(17)19-2/h6-8,11,16H,3-5H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0305 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -3.0967	SlogP: 2.76937	Reactive groups: 0

Topological Properties
Globularity: 0.0387277	Sterimol/B1: 2.73253	Sterimol/B2: 3.53598	Sterimol/B3: 4.11645
Sterimol/B4: 5.48401	Sterimol/L: 16.0759

Surface and Volume Properties
Accessible surface: 493.5	Positive charged surface: 373.131	Negative charged surface: 113.71	Volume: 251.875
Hydrophobic surface: 434.105	Hydrophilic surface: 59.395

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.