MMsINC Database Search


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MMsINC code: MMs02162668

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

O(C(=O)C1Nc2c(C1)cccc2)C

InChI:

InChI=1/C10H11NO2/c1-13-10(12)9-6-7-4-2-3-5-8(7)11-9/h2-5,9,11H,6H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4795 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.77338	SlogP: 1.19617	Reactive groups: 0

Topological Properties
Globularity: 0.0767659	Sterimol/B1: 2.46992	Sterimol/B2: 3.84783	Sterimol/B3: 4.04014
Sterimol/B4: 4.07248	Sterimol/L: 12.6653

Surface and Volume Properties
Accessible surface: 385.497	Positive charged surface: 267.204	Negative charged surface: 118.293	Volume: 172.125
Hydrophobic surface: 320.901	Hydrophilic surface: 64.596

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