MMsINC Database Search


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MMsINC code: MMs00500046

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O1C(CCc2ccccc2)(C)C(O)(N(CC)C1=O)C

InChI:

InChI=1/C15H21NO3/c1-4-16-13(17)19-14(2,15(16,3)18)11-10-12-8-6-5-7-9-12/h5-9,18H,4,10-11H2,1-3H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1719 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.74897	SlogP: 2.55847	Reactive groups: 0

Topological Properties
Globularity: 0.0940215	Sterimol/B1: 3.51823	Sterimol/B2: 3.65262	Sterimol/B3: 3.8322
Sterimol/B4: 4.67059	Sterimol/L: 15.4796

Surface and Volume Properties
Accessible surface: 495.33	Positive charged surface: 302.929	Negative charged surface: 192.4	Volume: 267
Hydrophobic surface: 362.696	Hydrophilic surface: 132.634

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.