MMsINC Database Search


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MMsINC code: MMs02233602

Type: Neutral
Formula: C₈H₇NO₄

SMILES:

OC(=O)C(=Cc1[nH]ccc1)C(O)=O

InChI:

InChI=1/C8H7NO4/c10-7(11)6(8(12)13)4-5-2-1-3-9-5/h1-4,9H,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9842 kcal/mol

Physical Properties
Molecular Weight: 181.147 g/mol	logS: -0.46167	SlogP: 0.5673	Reactive groups: 0

Topological Properties
Globularity: 0.0166938	Sterimol/B1: 2.18931	Sterimol/B2: 3.00053	Sterimol/B3: 3.51911
Sterimol/B4: 4.56146	Sterimol/L: 11.7679

Surface and Volume Properties
Accessible surface: 352.132	Positive charged surface: 178.623	Negative charged surface: 173.509	Volume: 154.875
Hydrophobic surface: 149.256	Hydrophilic surface: 202.876

Pharmacophoric Properties
Hydrogen bond donors: 5	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

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Ions/Tautomers related molecules

MMs02233603
NCID-ZINC01574415