MMsINC Database Search


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MMsINC code: MMs02224901

Type: Neutral
Formula: C₉H₁₁NO₃

SMILES:

O(NCC(O)=O)Cc1ccccc1

InChI:

InChI=1/C9H11NO3/c11-9(12)6-10-13-7-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9369 kcal/mol

Physical Properties
Molecular Weight: 181.191 g/mol	logS: -1.19421	SlogP: 1.0588	Reactive groups: 1

Topological Properties
Globularity: 0.0636916	Sterimol/B1: 2.20572	Sterimol/B2: 3.60683	Sterimol/B3: 3.67549
Sterimol/B4: 3.83956	Sterimol/L: 14.3371

Surface and Volume Properties
Accessible surface: 407.755	Positive charged surface: 248.215	Negative charged surface: 159.54	Volume: 174.125
Hydrophobic surface: 279.392	Hydrophilic surface: 128.363

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02224902
NCID-ZINC01563089