MMsINC Database Search


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MMsINC code: MMs00128345

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

o1cccc1CNC(=O)C(Oc1ccccc1)C

InChI:

InChI=1/C14H15NO3/c1-11(18-12-6-3-2-4-7-12)14(16)15-10-13-8-5-9-17-13/h2-9,11H,10H2,1H3,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4239 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -3.45451	SlogP: 2.6297	Reactive groups: 0

Topological Properties
Globularity: 0.0609913	Sterimol/B1: 2.18309	Sterimol/B2: 3.83627	Sterimol/B3: 4.28857
Sterimol/B4: 5.03498	Sterimol/L: 16.0926

Surface and Volume Properties
Accessible surface: 501.467	Positive charged surface: 278.107	Negative charged surface: 223.36	Volume: 242.25
Hydrophobic surface: 412.64	Hydrophilic surface: 88.827

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.