MMsINC Database Search


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MMsINC code: MMs00577748

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

Oc1cc2c(cc1C(=O)N1CCCC1)cccc2

InChI:

InChI=1/C15H15NO2/c17-14-10-12-6-2-1-5-11(12)9-13(14)15(18)16-7-3-4-8-16/h1-2,5-6,9-10,17H,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8025 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.49333	SlogP: 2.7814	Reactive groups: 0

Topological Properties
Globularity: 0.0541572	Sterimol/B1: 2.4668	Sterimol/B2: 2.76038	Sterimol/B3: 3.81833
Sterimol/B4: 7.20775	Sterimol/L: 13.9884

Surface and Volume Properties
Accessible surface: 461.929	Positive charged surface: 291.93	Negative charged surface: 159.465	Volume: 238.375
Hydrophobic surface: 387.14	Hydrophilic surface: 74.789

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