MMsINC Database Search


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MMsINC code: MMs02827586

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

OC(=O)Cc1cc(cc(N)c1)-c1ccccc1

InChI:

InChI=1/C14H13NO2/c15-13-7-10(8-14(16)17)6-12(9-13)11-4-2-1-3-5-11/h1-7,9H,8,15H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7416 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.56301	SlogP: 2.56287	Reactive groups: 0

Topological Properties
Globularity: 0.0412769	Sterimol/B1: 2.9041	Sterimol/B2: 3.27178	Sterimol/B3: 3.44228
Sterimol/B4: 6.43325	Sterimol/L: 13.2747

Surface and Volume Properties
Accessible surface: 449.163	Positive charged surface: 253.113	Negative charged surface: 184.978	Volume: 225.25
Hydrophobic surface: 295.157	Hydrophilic surface: 154.006

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

MMs02827587
PUBCHEM-ZINC01854397