MMsINC Database Search


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MMsINC code: MMs02920086

Type: Neutral
Formula: C₁₅H₂₃NO₃

SMILES:

O(C)c1cc(OC)ccc1C(NC(=O)CC(C)C)C

InChI:

InChI=1/C15H23NO3/c1-10(2)8-15(17)16-11(3)13-7-6-12(18-4)9-14(13)19-5/h6-7,9-11H,8H2,1-5H3,(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8551 kcal/mol

Physical Properties
Molecular Weight: 265.353 g/mol	logS: -3.19855	SlogP: 3.0226	Reactive groups: 0

Topological Properties
Globularity: 0.0819553	Sterimol/B1: 3.59463	Sterimol/B2: 3.62903	Sterimol/B3: 4.35619
Sterimol/B4: 6.93129	Sterimol/L: 15.9138

Surface and Volume Properties
Accessible surface: 542.212	Positive charged surface: 413.367	Negative charged surface: 128.845	Volume: 277.5
Hydrophobic surface: 445.8	Hydrophilic surface: 96.412

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.