MMsINC Database Search


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MMsINC code: MMs03780765

Type: Neutral
Formula: C₁₁H₁₃NO₃

SMILES:

OC(=O)C(N)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C11H13NO3/c1-7-2-4-8(5-3-7)10(13)6-9(12)11(14)15/h2-5,9H,6,12H2,1H3,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0682 kcal/mol

Physical Properties
Molecular Weight: 207.229 g/mol	logS: -1.73283	SlogP: 0.97972	Reactive groups: 0

Topological Properties
Globularity: 0.0451757	Sterimol/B1: 2.98098	Sterimol/B2: 3.0139	Sterimol/B3: 3.10138
Sterimol/B4: 4.50301	Sterimol/L: 13.4687

Surface and Volume Properties
Accessible surface: 420.013	Positive charged surface: 247.222	Negative charged surface: 172.791	Volume: 199.625
Hydrophobic surface: 252.572	Hydrophilic surface: 167.441

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.