MMsINC Database Search


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MMsINC code: MMs03278225

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

O(C)c1cccc(OC)c1C(=O)NC(CC)C

InChI:

InChI=1/C13H19NO3/c1-5-9(2)14-13(15)12-10(16-3)7-6-8-11(12)17-4/h6-9H,5H2,1-4H3,(H,14,15)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9628 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.48796	SlogP: 2.2321	Reactive groups: 0

Topological Properties
Globularity: 0.0840901	Sterimol/B1: 2.40245	Sterimol/B2: 4.39041	Sterimol/B3: 4.47905
Sterimol/B4: 7.35179	Sterimol/L: 12.3364

Surface and Volume Properties
Accessible surface: 480.99	Positive charged surface: 363.26	Negative charged surface: 117.73	Volume: 242.875
Hydrophobic surface: 402.076	Hydrophilic surface: 78.914

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.