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NCID-ZINC01681067

MMsINC code: MMs02315053

Type: Neutral
Formula: C₈H₁₁NO

SMILES:

Oc1ccccc1C(N)C

InChI:

InChI=1/C8H11NO/c1-6(9)7-4-2-3-5-8(7)10/h2-6,10H,9H2,1H3/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5605 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 137.182 g/mol	logS: -1.01506	SlogP: 1.5074	Reactive groups: 0

Topological Properties
Globularity: 0.105489	Sterimol/B1: 2.30391	Sterimol/B2: 3.49609	Sterimol/B3: 3.62229
Sterimol/B4: 4.43993	Sterimol/L: 9.9846

Surface and Volume Properties
Accessible surface: 326.827	Positive charged surface: 200.936	Negative charged surface: 125.891	Volume: 144.625
Hydrophobic surface: 214.426	Hydrophilic surface: 112.401

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02315054
NCID-ZINC01681067