MMsINC Database Search


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MMsINC code: MMs02330033

Type: Neutral
Formula: C₁₃H₁₉NO₃

SMILES:

Oc1ccc(cc1)CC(N)C(OCCCC)=O

InChI:

InChI=1/C13H19NO3/c1-2-3-8-17-13(16)12(14)9-10-4-6-11(15)7-5-10/h4-7,12,15H,2-3,8-9,14H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3607 kcal/mol

Physical Properties
Molecular Weight: 237.299 g/mol	logS: -2.20169	SlogP: 1.60527	Reactive groups: 0

Topological Properties
Globularity: 0.0311128	Sterimol/B1: 2.96323	Sterimol/B2: 3.04173	Sterimol/B3: 3.07443
Sterimol/B4: 5.46344	Sterimol/L: 17.1846

Surface and Volume Properties
Accessible surface: 510.498	Positive charged surface: 354.89	Negative charged surface: 155.608	Volume: 242.875
Hydrophobic surface: 357.171	Hydrophilic surface: 153.327

Pharmacophoric Properties
Hydrogen bond donors: 2	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.