MMsINC Database Search


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MMsINC code: MMs02903150

Type: Neutral
Formula: C₁₀H₁₃NO₃

SMILES:

Oc1ccc(cc1)CCC(N)C(O)=O

InChI:

InChI=1/C10H13NO3/c11-9(10(13)14)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,9,12H,3,6,11H2,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7169 kcal/mol

Physical Properties
Molecular Weight: 195.218 g/mol	logS: -0.94693	SlogP: 0.73667	Reactive groups: 0

Topological Properties
Globularity: 0.0832951	Sterimol/B1: 2.41889	Sterimol/B2: 3.00383	Sterimol/B3: 3.489
Sterimol/B4: 4.81098	Sterimol/L: 12.9528

Surface and Volume Properties
Accessible surface: 409.574	Positive charged surface: 258.94	Negative charged surface: 150.634	Volume: 189
Hydrophobic surface: 213.537	Hydrophilic surface: 196.037

Pharmacophoric Properties
Hydrogen bond donors: 4	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.