MMsINC Database Search


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MMsINC code: MMs02616270

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(=O)CC(N)Cc1ccccc1C

InChI:

InChI=1/C11H15NO2/c1-8-4-2-3-5-9(8)6-10(12)7-11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6991 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.46295	SlogP: 1.33949	Reactive groups: 0

Topological Properties
Globularity: 0.109728	Sterimol/B1: 2.26869	Sterimol/B2: 3.16868	Sterimol/B3: 3.55124
Sterimol/B4: 6.24707	Sterimol/L: 13.0541

Surface and Volume Properties
Accessible surface: 402.697	Positive charged surface: 245.116	Negative charged surface: 157.581	Volume: 199
Hydrophobic surface: 271.834	Hydrophilic surface: 130.863

Pharmacophoric Properties
Hydrogen bond donors: 3	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.