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APOLLO-ZINC00158095

MMsINC code: MMs00044742

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

OC(=O)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C9H7NO2/c11-9(12)7-3-1-2-6-4-5-10-8(6)7/h1-5,10H,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.104 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -1.64418	SlogP: 1.8661	Reactive groups: 0

Topological Properties
Globularity: 2.13746e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09871	Sterimol/B3: 2.53349
Sterimol/B4: 6.24861	Sterimol/L: 10.4426

Surface and Volume Properties
Accessible surface: 332.844	Positive charged surface: 174.16	Negative charged surface: 152.299	Volume: 147.375
Hydrophobic surface: 199.884	Hydrophilic surface: 132.96

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

MMs00044743
APOLLO-ZINC00158095