MMsINC Database Search


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MMsINC code: MMs03545751

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

Oc1c(cccc1C(=O)NCCO)-c1ccccc1

InChI:

InChI=1/C15H15NO3/c17-10-9-16-15(19)13-8-4-7-12(14(13)18)11-5-2-1-3-6-11/h1-8,17-18H,9-10H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2879 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.3929	SlogP: 1.7813	Reactive groups: 0

Topological Properties
Globularity: 0.0317021	Sterimol/B1: 2.73967	Sterimol/B2: 3.01219	Sterimol/B3: 3.0986
Sterimol/B4: 5.68221	Sterimol/L: 16.0455

Surface and Volume Properties
Accessible surface: 499.811	Positive charged surface: 311.427	Negative charged surface: 183.597	Volume: 250
Hydrophobic surface: 384.222	Hydrophilic surface: 115.589

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.