MMsINC Database Search


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MMsINC code: MMs02295818

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

O(n1cc(c2c1cccc2)CO)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2378 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.47259	SlogP: 1.4584	Reactive groups: 0

Topological Properties
Globularity: 0.024611	Sterimol/B1: 2.37487	Sterimol/B2: 2.37574	Sterimol/B3: 2.46083
Sterimol/B4: 7.26649	Sterimol/L: 10.6613

Surface and Volume Properties
Accessible surface: 382.088	Positive charged surface: 252.397	Negative charged surface: 124.566	Volume: 175.875
Hydrophobic surface: 299.089	Hydrophilic surface: 82.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.