MMsINC Database Search


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MMsINC code: MMs02290993

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

Oc1ccc(O)cc1CNc1ccc(cc1)C(=O)C

InChI:

InChI=1/C15H15NO3/c1-10(17)11-2-4-13(5-3-11)16-9-12-8-14(18)6-7-15(12)19/h2-8,16,18-19H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6984 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -2.53761	SlogP: 3.1789	Reactive groups: 0

Topological Properties
Globularity: 0.081044	Sterimol/B1: 2.29429	Sterimol/B2: 3.7348	Sterimol/B3: 4.41287
Sterimol/B4: 4.91682	Sterimol/L: 16.3983

Surface and Volume Properties
Accessible surface: 498.795	Positive charged surface: 294.891	Negative charged surface: 203.903	Volume: 248.5
Hydrophobic surface: 346.136	Hydrophilic surface: 152.659

Pharmacophoric Properties
Hydrogen bond donors: 3	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.