MMsINC Database Search


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MMsINC code: MMs02847081

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

OC(=O)Cc1ccc(NCC#C)cc1

InChI:

InChI=1/C11H11NO2/c1-2-7-12-10-5-3-9(4-6-10)8-11(13)14/h1,3-6,12H,7-8H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2949 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.13086	SlogP: 1.35878	Reactive groups: 0

Topological Properties
Globularity: 0.0484457	Sterimol/B1: 3.0093	Sterimol/B2: 3.18586	Sterimol/B3: 3.52899
Sterimol/B4: 3.91562	Sterimol/L: 15.2335

Surface and Volume Properties
Accessible surface: 419.654	Positive charged surface: 230.443	Negative charged surface: 189.21	Volume: 192.625
Hydrophobic surface: 280.274	Hydrophilic surface: 139.38

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02847082
PUBCHEM-ZINC02007451