MMsINC Database Search


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MMsINC code: MMs02905668

Type: Neutral
Formula: C₁₁H₁₅NO₃

SMILES:

OC(C(N)Cc1ccccc1)CC(O)=O

InChI:

InChI=1/C11H15NO3/c12-9(10(13)7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9-10,13H,6-7,12H2,(H,14,15)/t9-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6259 kcal/mol

Physical Properties
Molecular Weight: 209.245 g/mol	logS: -0.78649	SlogP: 0.39197	Reactive groups: 0

Topological Properties
Globularity: 0.0743221	Sterimol/B1: 2.40295	Sterimol/B2: 3.5486	Sterimol/B3: 3.72465
Sterimol/B4: 3.86282	Sterimol/L: 14.5257

Surface and Volume Properties
Accessible surface: 426.416	Positive charged surface: 262.995	Negative charged surface: 163.421	Volume: 206
Hydrophobic surface: 256.373	Hydrophilic surface: 170.043

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.