MMsINC Database Search


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MMsINC code: MMs02626745

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

OC(=O)C(N)CC(=O)c1ccccc1

InChI:

InChI=1/C10H11NO3/c11-8(10(13)14)6-9(12)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1302 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.25891	SlogP: 0.6713	Reactive groups: 0

Topological Properties
Globularity: 0.0550243	Sterimol/B1: 2.95774	Sterimol/B2: 3.04471	Sterimol/B3: 3.41952
Sterimol/B4: 4.24236	Sterimol/L: 12.496

Surface and Volume Properties
Accessible surface: 397.811	Positive charged surface: 230.776	Negative charged surface: 167.035	Volume: 183.625
Hydrophobic surface: 225.398	Hydrophilic surface: 172.413

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