MMsINC Database Search


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MMsINC code: MMs02323249

Type: Neutral
Formula: C₁₂H₁₁NO₃

SMILES:

Oc1cc2cc(cnc2cc1)C(OCC)=O

InChI:

InChI=1/C12H11NO3/c1-2-16-12(15)9-5-8-6-10(14)3-4-11(8)13-7-9/h3-7,14H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.645 kcal/mol

Physical Properties
Molecular Weight: 217.224 g/mol	logS: -2.32041	SlogP: 2.1171	Reactive groups: 0

Topological Properties
Globularity: 0.0102061	Sterimol/B1: 2.39058	Sterimol/B2: 2.43617	Sterimol/B3: 3.72422
Sterimol/B4: 4.19071	Sterimol/L: 14.9886

Surface and Volume Properties
Accessible surface: 434.044	Positive charged surface: 281.143	Negative charged surface: 147.205	Volume: 204.125
Hydrophobic surface: 300.351	Hydrophilic surface: 133.693

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.