MMsINC Database Search


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MMsINC code: MMs02896581

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

O(C)c1ccc(cc1)CCN=C=O

InChI:

InChI=1/C10H11NO2/c1-13-10-4-2-9(3-5-10)6-7-11-8-12/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1752 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.37108	SlogP: 1.57347	Reactive groups: 1

Topological Properties
Globularity: 0.0540504	Sterimol/B1: 2.35301	Sterimol/B2: 3.28884	Sterimol/B3: 3.30368
Sterimol/B4: 4.35577	Sterimol/L: 14.4693

Surface and Volume Properties
Accessible surface: 399.875	Positive charged surface: 265.946	Negative charged surface: 133.929	Volume: 178.375
Hydrophobic surface: 288.845	Hydrophilic surface: 111.03

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.