MMsINC Database Search


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MMsINC code: MMs02637515

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

o1cccc1C(=O)NCCc1cc(OC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3814 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -3.16233	SlogP: 2.26067	Reactive groups: 0

Topological Properties
Globularity: 0.0465699	Sterimol/B1: 2.42485	Sterimol/B2: 3.2609	Sterimol/B3: 3.57841
Sterimol/B4: 5.63152	Sterimol/L: 17.0359

Surface and Volume Properties
Accessible surface: 498.583	Positive charged surface: 313.573	Negative charged surface: 185.011	Volume: 241.375
Hydrophobic surface: 428.931	Hydrophilic surface: 69.652

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.